School of Physics and Astronomy

Professor Martin Dove

Martin

Professor of Condensed Matter and Materials Physics

Email: martin.dove@qmul.ac.uk
Telephone: 020 7882 3426
Room Number: G.O. Jones Building, Room 213

Research

Research Interests:

Research interests

My primary scientific interests are in disordered materials – crystalline or non-crystalline – and the way in which the atomic structure and dynamics over both long-range and short-range length scales affects material properties and behaviour.

I am particularly fascinated by network materials. These are materials which can be described as an infinite framework of linked groups of atoms that are strongly bound together. An example on which I have done a lot of work is silica, which exists in a number of different crystalline and amorphous phases. At ambient pressures the structures of all these phases can be described as infinite networks of corner-linked SiO4 tetrahedra, where the bonds within the tetrahedra are really quite stiff but with weak angular forces that define the relative orientations of two linked tetrahedra. With this difference between the strengths of internal and angular forces, the network is actually quite flexible in well-defined ways with regard to motions involving rotations of the tetrahedra, and this flexibility is directly responsible for the existence of displacive phase transitions and anomalous properties in some materials such as negative thermal expansion and becoming softer when compressed.

More recently I have become interested in framework materials where metal cations are linked by organic molecules. Actually silica is a special case of this, where the molecule is a single oxygen atom. The first step up is to have linkages between zinc cations mediated by cyanide ions, forming phases that are direct analogues of some of the silica phases. More complex molecular ions can lead to any number of new phases. For example, Zn(Im)2, where Im is the imidazolate ligand C3N2H2– forms many phases that include direct analogues of a number of zeolite phases.

Other significant interests, which actually are not so far removed from what I have just described, include radiation damage, orientationally disordered crystals, atomic dynamics of glasses, and atomic site order/disorder phase transitions.

Science of network flexibility

One of my most significant achievements is to push forward our understanding of the flexibility of network structures, as encapsulated in our Rigidi Unit Mode (RUM) model. We defined a RUM as a normal model of a material in which the polyhedra can move without distortionn. As such, a RUM will have a relatively low frequency, and can easily be associated with the structure deformation associated with a displacive phase transition. Because RUMs typically involve rotations of polyhedra, they will often act to reduce the volume of a material and hence are often associated with netative thermal expansion, particularly since their low frequency gives them a large ampltidue and hence significant impact.

One of our tools is a method to determine exactly the number of RUMs in a material and their wave vectors. We have also developed tools to quantify the extent of RUM motions in atomic configurations obtained from simulations.

Methods

I have always run a two-track approach, namely combining computer simulations with neutron and x-ray diffraction experiments.

Computer simulations

I use a wide range of simulation approaches, from lattice energy and lattice dynamics calculations through to molecular dynamics and Monte Carlo methods. My preference is to work with empirical representations of the forces between atoms rather than taking a purely quantum mechanical approach, because I prefer to work with large system sizes when possible, but increasingly I am using quantum mechanical approaches to parameterise the force models. For example, in our work on metal-organic structures this is absolutely essential, and works well.

One issue that I have developed a strong interest in is managing the outputs of simulations. With current computational capabilities we can now perform studies that involve hundreds of independent simulations, for example scanning across both temperature and pressure in molecular dynamics simulations. To tackle the problem of accurately extracting the key information from the many data files, we are using XML (specifically the Chemical Markup Language) to represent the data, and have developed tools to parse a large collection of XML files and extract tables of results quickly.

Neutron and x-ray scattering methods

I have long valued the information that can be obtained from scattering experiments, ranging from powder diffraction experiments to give information about the variation of crystal structure with changing external variables (temperature or pressure) through to inelastic scattering experiments that provide information on the atomic dynamics (such as phonons). Much of this work is now performed at the ISIS spallation neutron source.

One of my major interests is in the use of total scattering to provide information about structure on a local length scale. This involves measuring the diffraction pattern accurately (ie free from all background scattering) to very high values of the scattering vector Q, and performing the Fourier transform to obtain a quantity known as the Pair Distribution Function (PDF). Put simply, the PDF is a histogram of interatomic distances, and its value comes from the fact that it provides direct information about the structure on a local length scale and the fluctuations in this local structure. Using the Reverse Monte Carlo method we can build atomic models consistent with the total scattering and PDF data. For crystalline materials we also make explicit use of the information contained within the Bragg scattering, and we have developed the RMCProfile code for this work. We have also developed a module for the GULP lattice simulation code to compute the PDF taking proper account of the contribution of phonons to the breadths of peaks in the PDF.

Much of this work is carried out using the GEM diffractometer at ISIS, but we are developing an interest in total scattering from x-rays. We are members of the consortium developing the XPDF diffractometer at Diamond.

Other contributions have been the development of methods to perform diffraction at simultaneous high pressures and temperatures at ISIS, and I was one of the PI's on the project that developed the MERLIN spectometer. We have developed software to simulate the scattering from instruments such as MERLIN.

Other information

My publication list can be obtained here. This page includes links to papers that I am allowed to post on my own web site, and DOI or email links to the others.

My personal web site is available here. It is however slightly out of date with regard to my move from Cambridge to Queen Mary.

My calendar is available here.

Publications

2017

Emergence and Evolution of the k Gap in Spectra of Liquid and Supercritical States
TRACHENKO K, Yang C, Dove MT et al.
Physical Review Letters, Volume 118, page 1, 26th May 2017.
DOI: 10.1103/PhysRevLett.118.215502

Direct links between dynamical, thermodynamic and structural properties of liquids: modelling results
Wang L, Yang C, Dove MT et al.
Physical Review E, 7th March 2017.
DOI: 10.1103/PhysRevE.95.032116

2016

Orientational disorder in adamantane and adamantanecarboxylic acid
beake EOR, tucker M, dove MT et al.
ChemPhysChem: a European journal of chemical physics and physical chemistry, 21st December 2016.
DOI: 10.1002/cphc.201601219

In situ studies of materials for high temperature CO2 capture and storage.
Dunstan MT, Maugeri SA, Liu W et al.
Faraday Discuss, Volume 192, page 217, 20th October 2016.
DOI: 10.1039/c6fd00047a

Molecular dynamics simulation study of various zeolitic imidazolate framework structures.
Gao M, Misquitta AJ, Rimmer LHN et al.
Dalton Trans, Volume 45, issue 10, page 4289, 14th March 2016.
DOI: 10.1039/c5dt03508b

Local structure of the metal–organic perovskite dimethylammonium manganese( ii ) formate
Duncan HD, Dove MT, Keen DA et al.
Dalton Trans., Volume 45, issue 10, page 4380, 5th January 2016.
DOI: 10.1039/C5DT03687A

2015

Simulation study of negative thermal expansion in yttrium tungstate Y2W3O12.
Rimmer LHN, Dove MT
J Phys Condens Matter, Volume 27, issue 18, page 185401, 13th May 2015.
DOI: 10.1088/0953-8984/27/18/185401

Frenkel line and solubility maximum in supercritical fluids
Yang C, Brazhkin VV, Dove MT et al.
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Volume 91, issue 1, 1st January 2015.
DOI: 10.1103/PhysRevE.91.012112

Frenkel line and solubility maximum in supercritical fluids.
Yang C, Brazhkin VV, Dove MT et al.
Phys Rev E Stat Nonlin Soft Matter Phys, Volume 91, issue 1, page 012112, 1st January 2015.
DOI: 10.1103/PhysRevE.91.012112

2014

Acoustic phonons and negative thermal expansion in MOF-5.
Rimmer LHN, Dove MT, Goodwin AL et al.
Phys Chem Chem Phys, Volume 16, issue 39, page 21144, 21st October 2014.
DOI: 10.1039/c4cp01701c

Computer Simulations of Cations Order-Disorder in 2:1 Dioctahedral Phyllosilicates Using Cation-Exchange Potentials and Monte Carlo Methods
Palin EJ, Dove MT, Redfern SAT et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Volume 114, issue 19, page 1257, 5th October 2014.
DOI: 10.1002/qua.24703

Ag-Ag dispersive interaction and physical properties of Ag3Co(CN)(6)
Fang H, Dove MT, Refson K
PHYSICAL REVIEW B, Volume 90, issue 5, 14th August 2014.
DOI: 10.1103/PhysRevB.90.054302

Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O
Rimmer LHN, Dove MT, Winkler B et al.
PHYSICAL REVIEW B, Volume 89, issue 21, 26th June 2014.
DOI: 10.1103/PhysRevB.89.214115

Common origin of negative thermal expansion and other exotic properties in ceramic and hybrid materials
Fang H, Dove MT, Phillips AE
PHYSICAL REVIEW B, Volume 89, issue 21, 4th June 2014.
DOI: 10.1103/PhysRevB.89.214103

A phenomenological expression to describe the temperature dependence of pressure-induced softening in negative thermal expansion materials.
Fang H, Dove MT
J Phys Condens Matter, Volume 26, issue 11, page 115402, 19th March 2014.
DOI: 10.1088/0953-8984/26/11/115402

Role of disorder in the thermodynamics and atomic dynamics of glasses.
Chumakov AI, Monaco G, Fontana A et al.
Phys Rev Lett, Volume 112, issue 2, page 025502, 17th January 2014.
DOI: 10.1103/PhysRevLett.112.025502

Measurement of bitumen viscosity in a room-temperature drop experiment: Student education, public outreach and modern science in one
Widdicombe AT, Ravindrarajah P, Sapelkin A et al.
Physics Education, Volume 49, issue 4, page 406, 1st January 2014.
DOI: 10.1088/0031-9120/49/4/406

Solid-state diffusion in amorphous zirconolite
Yang C, Zarkadoula E, Dove MT et al.
Journal of Applied Physics, Volume 116, issue 18, 1st January 2014.
DOI: 10.1063/1.4901326

2013

Local structure correlations in plastic cyclohexane--a reverse Monte Carlo study.
Funnell NP, Dove MT, Goodwin AL et al.
J Phys Condens Matter, Volume 25, issue 45, page 454204, 13th November 2013.
DOI: 10.1088/0953-8984/25/45/454204

RMCgui: a new interface for the workflow associated with running Reverse Monte Carlo simulations.
Dove MT, Rigg G
J Phys Condens Matter, Volume 25, issue 45, page 454222, 13th November 2013.
DOI: 10.1088/0953-8984/25/45/454222

Temperature-dependent pressure-induced softening in Zn(CN)(2)
Fang H, Phillips AE, Dove MT et al.
PHYSICAL REVIEW B, Volume 88, issue 14, 8th October 2013.
DOI: 10.1103/PhysRevB.88.144103

Flexibility of zeolitic imidazolate framework structures studied by neutron total scattering and the reverse Monte Carlo method.
Beake EOR, Dove MT, Phillips AE et al.
J Phys Condens Matter, Volume 25, issue 39, page 395403, 2nd October 2013.
DOI: 10.1088/0953-8984/25/39/395403

Pressure-induced softening as a common feature of framework structures with negative thermal expansion
Fang H, Dove MT
PHYSICAL REVIEW B, Volume 87, issue 21, 26th June 2013.
DOI: 10.1103/PhysRevB.87.214109

The nature of high-energy radiation damage in iron.
Zarkadoula E, Daraszewicz SL, Duffy DM et al.
J Phys Condens Matter, Volume 25, issue 12, page 125402, 27th March 2013.
DOI: 10.1088/0953-8984/25/12/125402

An e-Science data infrastructure for simulations within Grid computing environment: methods, approaches and practice
Yang X, Dove MT, Bruin RP et al.
CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, Volume 25, issue 3, page 385, 10th March 2013.
DOI: 10.1002/cpe.2849

Structural changes in zirconolite under α-decay.
Chappell HF, Dove MT, Trachenko K et al.
J Phys Condens Matter, Volume 25, issue 5, page 055401, 6th February 2013.
DOI: 10.1088/0953-8984/25/5/055401

2012

Modeling high-energy radiation damage in nuclear and fusion applications
Trachenko K, Zarkadoula E, Todorov IT et al.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, Volume 277, page 6, 15th April 2012.
DOI: 10.1016/j.nimb.2011.12.058

2011

The re-entrant phase transitions in crystalline malononitrile, CH2(CN)2: a neutron powder diffraction study.
Dove MT
J Phys Condens Matter, Volume 23, issue 22, page 225402, 8th June 2011.
DOI: 10.1088/0953-8984/23/22/225402

Diffraction study of pressure-amorphized ZrW2O8 using in situ and recovered samples
Keen DA, Goodwin AL, Tucker MG et al.
PHYS REV B, Volume 83, issue 6, 23rd February 2011.
DOI: 10.1103/PhysRevB.83.064109

Geo-visualization Fortran library
Chiang GT, White TOH, Dove MT et al.
COMPUT GEOSCI-UK, Volume 37, issue 1, page 65, 1st January 2011.
DOI: 10.1016/j.cageo.2010.04.012

2010

The hydrogen-bonding transition and isotope-dependent negative thermal expansion in H3Co(CN)(6)
Keen DA, Dove MT, Evans JSO et al.
J PHYS-CONDENS MAT, Volume 22, issue 40, 13th October 2010.
DOI: 10.1088/0953-8984/22/40/404202

A Service-Oriented Framework for Running Quantum Mechanical Simulations of Material Properties in a Grid Environment
Yang XY, Bruin RP, Dove MT et al.
IEEE T SYST MAN CY C, Volume 40, issue 4, page 485, 1st July 2010.
DOI: 10.1109/TSMCC.2010.2040826

Structure model of synthetic amorphous calcium carbonate
Reeder RJ, Goodwin AL, Michel M et al.
GEOCHIMICA ET COSMOCHIMICA ACTA, Volume 74, issue 12, page A855, 1st June 2010.

Nanoporous Structure and Medium-Range Order in Synthetic Amorphous Calcium Carbonate
Goodwin AL, Michel FM, Phillips BL et al.
CHEM MATER, Volume 22, issue 10, page 3197, 25th May 2010.
DOI: 10.1021/cm100294d

Developing an End-to-End Scientific Workflow A Case Study Using a Comprehensive Workflow Platform in e-Science
Yang XY, Bruin RP, Dove MT
COMPUT SCI ENG, Volume 12, issue 3, page 52, 1st May 2010.

Evaluation of domain models for β-cristobalite from the pair distribution function.
Cope ER, Dove MT
J Phys Condens Matter, Volume 22, issue 12, page 125401, 31st March 2010.
DOI: 10.1088/0953-8984/22/12/125401

Structure determination of disordered materials from diffraction data.
Cliffe MJ, Dove MT, Drabold DA et al.
Phys Rev Lett, Volume 104, issue 12, page 125501, 26th March 2010.
DOI: 10.1103/PhysRevLett.104.125501

Structure and properties of an amorphous metal-organic framework.
Bennett TD, Goodwin AL, Dove MT et al.
Phys Rev Lett, Volume 104, issue 11, page 115503, 19th March 2010.
DOI: 10.1103/PhysRevLett.104.115503

Density 7 functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates
Ortega-Castro J, Hernandez-Haro N, Dove MT et al.
AM MINERAL, Volume 95, issue 2-3, page 209, 1st February 2010.
DOI: 10.2138/am.2010.3273

Introduction to the theory of lattice dynamics
Dove MT
NEUTRONS ET SIMULATIONS, JDN 18, page 123, 1st January 2010.
DOI: 10.1051/sfn/201112007

User-centered Design Practice for Grid-enabled Simulation in e-Science
Yang XY, Dove M, Bruin R
NEW GENERAT COMPUT, Volume 28, issue 2, page 147, 1st January 2010.
DOI: 10.1007/s00354-008-0082-4

2009

Aperiodicity, structure, and dynamics in Ni(CN)(2)
Goodwin AL, Dove MT, Chippindale AM et al.
PHYS REV B, Volume 80, issue 5, 1st August 2009.
DOI: 10.1103/PhysRevB.80.054101

Zinc incorporation into hydroxylapatite
Tang YZ, Chappell HF, Dove MT et al.
BIOMATERIALS, Volume 30, issue 15, page 2864, 1st May 2009.
DOI: 10.1016/j.biomaterials.2009.01.043

Integrating computing, data and collaboration grids: the RMCS tool.
Walker AM, Bruin RP, Dove MT et al.
Philos Trans A Math Phys Eng Sci, Volume 367, issue 1890, page 1047, 13th March 2009.
DOI: 10.1098/rsta.2008.0159

Lessons in scientific data interoperability: XML and the eMinerals project.
White TOH, Bruin RP, Chiang G-T et al.
Philos Trans A Math Phys Eng Sci, Volume 367, issue 1890, page 1041, 13th March 2009.
DOI: 10.1098/rsta.2008.0175

New tools to support collaboration and virtual organizations.
Frame I, Austen KF, Calleja M et al.
Philos Trans A Math Phys Eng Sci, Volume 367, issue 1890, page 1051, 13th March 2009.
DOI: 10.1098/rsta.2008.0193

eScience for molecular-scale simulations and the eMinerals project.
Salje EKH, Artacho E, Austen KF et al.
Philos Trans A Math Phys Eng Sci, Volume 367, issue 1890, page 967, 13th March 2009.
DOI: 10.1098/rsta.2008.0195

2008

First-principles calculations of structural changes in B2O3 glass under pressure
Trachenko K, Brazhkin VV, Ferlat G et al.
PHYS REV B, Volume 78, issue 17, 1st November 2008.
DOI: 10.1103/PhysRevB.78.172102

Job submission to grid computing environments
Bruin RP, White TOH, Walker AM et al.
CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, Volume 20, issue 11, page 1329, 10th August 2008.
DOI: 10.1002/cpe.1290

The compressibility and high pressure structure of diopside from first principles simulation
Walker AM, Tyer RP, Bruin RP et al.
PHYS CHEM MINER, Volume 35, issue 7, page 359, 1st August 2008.
DOI: 10.1007/s00269-008-0229-3

Argentophilicity-dependent colossal thermal expansion in extended prussian blue analogues.
Goodwin AL, Keen DA, Tucker MG et al.
J Am Chem Soc, Volume 130, issue 30, page 9660, 30th July 2008.
DOI: 10.1021/ja803623u

Local structure in Ag-3[Co(CN)(6)]: colossal thermal expansion, rigid unit modes and argentophilic interactions
Conterio MJ, Goodwin AL, Tucker MG et al.
J PHYS-CONDENS MAT, Volume 20, issue 25, 25th June 2008.
DOI: 10.1088/0953-8984/20/25/255225

Origin of the colossal positive and negative thermal expansion in Ag-3[Co(CN)(6)]: an ab initio density functional theory study
Calleja M, Goodwin AL, Dove MT
J PHYS-CONDENS MAT, Volume 20, issue 25, 25th June 2008.
DOI: 10.1088/0953-8984/20/25/255226

Colossal positive and negative thermal expansion in the framework material Ag3[Co(CN)6].
Goodwin AL, Calleja M, Conterio MJ et al.
Science, Volume 319, issue 5864, page 794, 8th February 2008.
DOI: 10.1126/science.1151442

Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface
Austen KF, White TOH, Marmier A et al.
J PHYS-CONDENS MAT, Volume 20, issue 3, 23rd January 2008.
DOI: 10.1088/0953-8984/20/03/035215

2007

Ferroelectric nanoscale domains and the 905 K phase transition in SrSnO3: A neutron total-scattering study
Goodwin AL, Redfern SAT, Dove MT et al.
PHYS REV B, Volume 76, issue 17, 1st November 2007.
DOI: 10.1103/PhysRevB.76.174114

Local structure in ZrW2O8 from neutron total scattering
Tucker MG, Keen DA, Evans JSO et al.
JOURNAL OF PHYSICS-CONDENSED MATTER, Volume 19, issue 33, 22nd August 2007.
DOI: 10.1088/0953-8984/19/33/335215

Neutron total scattering and reverse Monte Carlo study of cation ordering in Ca(x)Sr(1-x)TiO(3).
Hui Q, Dove MT, Tucker MG et al.
J Phys Condens Matter, Volume 19, issue 33, page 335214, 22nd August 2007.
DOI: 10.1088/0953-8984/19/33/335214

RMCProfile: reverse Monte Carlo for polycrystalline materials
Tucker MG, Keen DA, Dove MT et al.
JOURNAL OF PHYSICS-CONDENSED MATTER, Volume 19, issue 33, 22nd August 2007.
DOI: 10.1088/0953-8984/19/33/335218

Exotic distributions of rigid unit modes in the reciprocal spaces of framework aluminosilicates
Dove MT, Pryde AKA, Heine V et al.
J PHYS-CONDENS MAT, Volume 19, issue 27, 11th July 2007.
DOI: 10.1088/0953-8984/19/27/275209

Special issue in honour of the 60th birthday of Professor Ekhard Salje FRS
Bismayer U, Dove MT, Artacho E et al.
J PHYS-CONDENS MAT, Volume 19, issue 27, 11th July 2007.
DOI: 10.1088/0953-8984/19/270301

The origin of the compressibility anomaly in amorphous silica: a molecular dynamics study
Walker AM, Sullivan LA, Trachenko K et al.
J PHYS-CONDENS MAT, Volume 19, issue 27, 11th July 2007.
DOI: 10.1088/0953-8984/19/27/275210

Logarithmic relaxation in radiation-amorphized zircon
Trachenko K, Brazhkin VV, Tsiok OB et al.
PHYS REV B, Volume 76, issue 1, 1st July 2007.
DOI: 10.1103/PhysRevB.76.012103

Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program
Cope ER, Dove MT
J APPL CRYSTALLOGR, Volume 40, page 589, 1st June 2007.
DOI: 10.1107/S0021889807016032

Structural description of pressure-induced amorphization in ZrW2O8
Keen DA, Goodwin AL, Tucker MG et al.
PHYS REV LETT, Volume 98, issue 22, 1st June 2007.
DOI: 10.1103/PhysRevLett.98.225501

Pressure-induced structural transformation in radiation-amorphized zircon.
Trachenko K, Brazhkin VV, Tsiok OB et al.
Phys Rev Lett, Volume 98, issue 13, page 135502, 30th March 2007.
DOI: 10.1103/PhysRevLett.98.135502

Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores
Todorov IT, Allan NL, Purton JA et al.
JOURNAL OF MATERIALS SCIENCE, Volume 42, issue 6, page 1920, 1st March 2007.
DOI: 10.1007/s10853-006-1323-x

MnO spin-wave dispersion curves from neutron powder diffraction
Goodwin AL, Dove MT, Tucker MG et al.
PHYS REV B, Volume 75, issue 7, 1st February 2007.
DOI: 10.1103/PhysRevB.75.075423

2006

DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2 : 1 phyllosilicates
Hernandez-Laguna A, Escamilla-Roa E, Timon V et al.
PHYS CHEM MINER, Volume 33, issue 10, page 655, 1st December 2006.
DOI: 10.1007/s00269-006-0120-z

Dynamics from diffraction
Goodwin AL, Tucker MG, Cope ER et al.
PHYSICA B-CONDENSED MATTER, Volume 385, page 285, 15th November 2006.
DOI: 10.1016/j.physb.2006.05.069

MERLIN, a new high count rate spectrometer at ISIS
Bewley RI, Eccleston RS, McEwen KA et al.
PHYSICA B-CONDENSED MATTER, Volume 385-86, page 1029, 15th November 2006.
DOI: 10.1016/j.physb.2006.05.328

Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project
Dove MT, Sullivan LA, Walker AM et al.
MOL SIMULAT, Volume 32, issue 12-13, page 945, 1st October 2006.
DOI: 10.1080/08927020600883293

Atomistic simulations of resistance to amorphization by radiation damage
Trachenko K, Dove MT, Artacho E et al.
PHYS REV B, Volume 73, issue 17, 1st May 2006.
DOI: 10.1103/PhysRevB.73.174207

Simulation of radiation damage in gadolinium pyrochlores
Todorov IT, Purton JA, Allan NL et al.
J PHYS-CONDENS MAT, Volume 18, issue 7, page 2217, 22nd February 2006.
DOI: 10.1088/0953-8984/18/7/010

Magnetic structure of MnO at 10 K from total neutron scattering data.
Goodwin AL, Tucker MG, Dove MT et al.
Phys Rev Lett, Volume 96, issue 4, page 047209, 3rd February 2006.
DOI: 10.1103/PhysRevLett.96.047209

Magnetic Structure of MnO at 10 K from Total Neutron Scattering Data
Goodwin AL, Tucker MG, Dove MT et al.
PHYSICAL REVIEW LETTERS, Volume 96, issue 4, 2nd February 2006.
DOI: 10.1103/PhysRevLett.96.047209

Synchrotron radiation, neutron, and mass spectrometry techniques at user facilities
Sutton SR, Caffee MW, Dove MT
ELEMENTS, Volume 2, issue 1, page 15, 1st February 2006.
DOI: 10.2113/gselements.2.1.15

Cation substitution and strain screening in framework structures: The role of rigid unit modes
Goodwin AL, Wells SA, Dove MT
CHEM GEOL, Volume 225, issue 3-4, page 213, 31st January 2006.
DOI: 10.1016/j.chemgeo.2005.08.015

A grid enabled Monte Carlo Hyperspectral Synthetic Image Remote Sensing Model (GRID-MCHSIM) for coastal water quality algorithm
Chiang GT, Dove M, Ballard S et al.
Remote Sensing of the Ocean, Sea Ice, and Large Water Regions 2006, Volume 6360, page U79, 1st January 2006.
DOI: 10.1117/12.689967

A lightweight, scriptable, web-based frontend to the SRB
White TOH, Tyer RP, Bruin RP et al.
Proceedings of the UK e-Science All Hands Meeting 2006, page 209, 1st January 2006.

Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica
Walker AM, Dove MT, Sullivan LA et al.
Proceedings of the UK e-Science All Hands Meeting 2006, page 653, 1st January 2006.

Application and uses of CML within the eMinerals project
White TOH, Murray-Rust P, Couch PA et al.
Proceedings of the UK e-Science All Hands Meeting 2006, page 606, 1st January 2006.

Automatic metadata capture and grid computing
Tyer RP, Couch PA, van Dam KK et al.
Proceedings of the UK e-Science All Hands Meeting 2006, page 381, 1st January 2006.

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
Todorov IT, Smith W, Trachenko K et al.
J MATER CHEM, Volume 16, issue 20, page 1911, 1st January 2006.
DOI: 10.1039/b517931a

Developing lightweight application execution mechanisms in grids
He LG, Dove M, Hayes M et al.
Proceedings of the UK e-Science All Hands Meeting 2006, page 201, 1st January 2006.

Job submission to grid computing environments
Bruin RP, White TOH, Walker AM et al.
Proceedings of the UK e-Science All Hands Meeting 2006, page 754, 1st January 2006.

Survey of major tools and technologies for grid-enabled portal development
Yang X, Dove MT, Hayes M et al.
Proceedings of the UK e-Science All Hands Meeting 2006, page 353, 1st January 2006.

Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies
Austen KF, White TOH, Bruin RP et al.
Proceedings of the UK e-Science All Hands Meeting 2006, page 645, 1st January 2006.

2005

Negative thermal expansion in ZrW2O8: mechanisms, rigid unit modes, and neutron total scattering.
Tucker MG, Goodwin AL, Dove MT et al.
Phys Rev Lett, Volume 95, issue 25, page 255501, 16th December 2005.
DOI: 10.1103/PhysRevLett.95.255501

Model-independent extraction of dynamical information from powder diffraction data
Goodwin AL, Tucker MG, Cope ER et al.
PHYS REV B, Volume 72, issue 21, 1st December 2005.
DOI: 10.1103/PhysRevB.72.214304

Building and managing the eMinerals clusters: A case study in grid-enabled cluster operation.
Bruin RP, Dove MT, Calleja M et al.
COMPUT SCI ENG, Volume 7, issue 6, page 30, 1st November 2005.
DOI: 10.1109/MCSE.2005.116

Neutron powder diffraction study of the orientational order-disorder phase transition in calcite, CaCO3
Dove MT, Swainson IP, Powell BM et al.
PHYS CHEM MINER, Volume 32, issue 7, page 493, 1st November 2005.
DOI: 10.1007/s00269-005-0026-1

Temperature measurement in a Paris-Edinburgh cell by neutron resonance spectroscopy
Stone HJ, Tucker MG, Meducin FM et al.
J APPL PHYS, Volume 98, issue 6, 15th September 2005.
DOI: 10.1063/1.2060934

Remote determination of sample temperature by neutron resonance spectroscopy
Stone HJ, Tucker MG, Le Godec Y et al.
NUCL INSTRUM METH A, Volume 547, issue 2-3, page 601, 1st August 2005.
DOI: 10.1016/j.nima.2005.03.140

How the nature of the chemical bond governs resistance to amorphization by radiation damage
Trachenko K, Pruneda JM, Artacho E et al.
PHYS REV B, Volume 71, issue 18, 1st May 2005.
DOI: 10.1103/PhysRevB.71.184104

A computational study of the the structures and stabilities effect of Li-K solid solutions on of layered silicate materials - an application of the use of Condor pools in molecular simulation
Du Z, de Leeuw NH, Grau-Crespo R et al.
MOL SIMULAT, Volume 31, issue 5, page 339, 30th April 2005.
DOI: 10.1080/08927020500067013

Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO4
Pruneda JM, le Polles L, Farnan I et al.
MOL SIMULAT, Volume 31, issue 5, page 349, 30th April 2005.
DOI: 10.1080/08927020500066916

Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid
Calleja M, Bruin R, Tucker MG et al.
MOL SIMULAT, Volume 31, issue 5, page 303, 30th April 2005.
DOI: 10.1080/089270205000067195

Grid computing and molecular simulations: the vision of the eMinerals project
Dove MT, de Leeuw NH
MOL SIMULAT, Volume 31, issue 5, page 297, 30th April 2005.
DOI: 10.1080/089270205000065801

Radiation damage in the bulk and at the surface
Trachenko K, Dove MT, Salje EKH et al.
MOL SIMULAT, Volume 31, issue 5, page 355, 30th April 2005.
DOI: 10.1080/08927020500066825

The eMinerals collaboratory: tools and experience
Dove MT, Calleja M, Bruin R et al.
MOL SIMULAT, Volume 31, issue 5, page 329, 30th April 2005.
DOI: 10.1080/08927020500066163

Workflow issues in atomistic simulations
Chapman C, Wakelin J, Artacho E et al.
MOL SIMULAT, Volume 31, issue 5, page 323, 30th April 2005.
DOI: 10.1080/08927020500065223

Refinement of the Si-O-Si bond angle distribution in vitreous silica
Tucker MG, Keen DA, Dove MT et al.
JOURNAL OF PHYSICS-CONDENSED MATTER, Volume 17, issue 5, page S67, 9th February 2005.
DOI: 10.1088/0953-8984/17/5/008

Reverse Monte Carlo modelling of crystalline disorder
Keen DA, Tucker MG, Dove MT
JOURNAL OF PHYSICS-CONDENSED MATTER, Volume 17, issue 5, page S15, 9th February 2005.
DOI: 10.1088/0953-8984/17/5/002

Total scattering and reverse Monte Carlo study of the 105 K displacive phase transition in strontium titanate
Hui Q, Tucker MG, Dove MT et al.
JOURNAL OF PHYSICS-CONDENSED MATTER, Volume 17, issue 5, page S111, 9th February 2005.
DOI: 10.1088/0953-8984/17/5/012

Computational investigation of Al/Si and Al/Mg ordering in aluminous tremolite amphiboles
Palin EJ, Dove MT, Welch MD et al.
MINERAL MAG, Volume 69, issue 1, page 1, 1st February 2005.
DOI: 10.1180/0026461056910232

Multicast application sharing tool - Facilitating the eMinerals Virtual Organisation
Lewis GJ, Hasan SM, Alexandrov VN et al.
COMPUTATIONAL SCIENCE - ICCS 2005, PT 3, Volume 3516, page 359, 1st January 2005.

2004

Local events and stretched-exponential relaxation in glasses
Trachenko K, Dove MT
PHYS REV B, Volume 70, issue 13, 1st October 2004.
DOI: 10.1103/PhysRevB.70.132202

Radiation damage effects in the perovskite CaTiO3 and resistance of materials to amorphization
Trachenko K, Pruneda M, Artacho E et al.
PHYS REV B, Volume 70, issue 13, 1st October 2004.
DOI: 10.1103/PhysRevB.70.134112

Network rigidity and properties of SiO2 and GeO2 glasses under pressure.
Trachenko K, Dove MT, Brazhkin V et al.
Phys Rev Lett, Volume 93, issue 13, page 135502, 24th September 2004.
DOI: 10.1103/PhysRevLett.93.135502

Discrete-element modelling: methods and applications in the environmental sciences.
Richards K, Bithell M, Dove M et al.
Philos Trans A Math Phys Eng Sci, Volume 362, issue 1822, page 1797, 15th September 2004.
DOI: 10.1098/rsta.2004.1429

Phonons from powder diffraction: a quantitative model-independent evaluation.
Goodwin AL, Tucker MG, Dove MT et al.
Phys Rev Lett, Volume 93, issue 7, page 075502, 13th August 2004.
DOI: 10.1103/PhysRevLett.93.075502

Reverse Monte Carlo with geometric analysis - RMC+GA
Wells S, Dove M, Tucker M
J APPL CRYSTALLOGR, Volume 37, page 536, 1st August 2004.
DOI: 10.1107/S0021889804008957

Radiation damage effects and percolation theory
Trachenko K, Dove MT, Geisler T et al.
J PHYS-CONDENS MAT, Volume 16, issue 27, page S2623, 14th July 2004.
DOI: 10.1088/0953-8984/16/27/002

Study of cation order-disorder in MgAl2O4 spinel by in situ neutron diffraction up 1600 K and 3.2 GPa
Meducin F, Redfern SAT, Le Godec Y et al.
AM MINERAL, Volume 89, issue 7, page 981, 1st July 2004.

Effect of the tetrahedral charge on the order-disorder of the cation distribution in the octahedral sheet of smectites and illites by computational methods
Sainz-Diaz CI, Palin EJ, Hernandez-Laguna A et al.
CLAY CLAY MINER, Volume 52, issue 3, page 357, 1st June 2004.
DOI: 10.1346/CCMN.2004.0520311

Effects of volume swelling in crystalline host phases for nuclear waste immobilization
Pruneda JM, Trachenko KO, Artacho E et al.
GEOCHIMICA ET COSMOCHIMICA ACTA, Volume 68, issue 11, page A110, 1st June 2004.

In situ high-P/T behaviour of minerals by neutron scattering
Redfern SAT, Stone H, Dove MT et al.
GEOCHIMICA ET COSMOCHIMICA ACTA, Volume 68, issue 11, page A66, 1st June 2004.

Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling
Craig MS, Warren MC, Dove MT et al.
PHYS CHEM MINER, Volume 31, issue 1, page 12, 1st February 2004.
DOI: 10.1007/s00269-002-0268-0

A computational investigation of the Al/Fe/Mg order-disorder behavior in the dioctahedral sheet of phyllosilicates
Palin EJ, Dove MT, Hernandez-Laguna A et al.
AM MINERAL, Volume 89, issue 1, page 164, 1st January 2004.

Calculating activation energies in diffusion processes using a Monte Carlo approach in a grid environment
Calleja M, Dove MT
COMPUTATIONAL SCIENCE - ICCS 2004, PROCEEDINGS, Volume 3039, page 483, 1st January 2004.

Investigation of Al/Si ordering in tetrahedral phyllosilicate sheets by Monte Carlo simulation
Palin EJ, Dove MT
AM MINERAL, Volume 89, issue 1, page 176, 1st January 2004.

Radiation-induced structural changes, percolation effects and resistance to amorphization by radiation damage
Trachenko K, Dove MT, Pruneda M et al.
RADIATION EFFECTS AND ION-BEAM PROCESSING OF MATERIALS, Volume 792, page 509, 1st January 2004.

Structural studies of hollandite-based radioactive waste forms
Whittle KR, Ashbrook SE, Redfern SAT et al.
SCIENTIFIC BASIS FOR NUCLEAR WASTE MANAGEMENT XXVII, Volume 807, page 339, 1st January 2004.

2003

Rigidity and logarithmic relaxation in network glasses
Trachenko K, Dove MT, Brazhkin VV et al.
J PHYS-CONDENS MAT, Volume 15, issue 49, page L743, 17th December 2003.
DOI: 10.1088/0953-8984/15/49/L02

Impact of self-irradiation damage on the aqueous durability of zircon (ZrSiO4): implications for its suitability as a nuclear waste form
Geisler T, Trachenko K, Rios S et al.
J PHYS-CONDENS MAT, Volume 15, issue 37, page L597, 24th September 2003.
DOI: 10.1088/0953-8984/15/37/L07

Reply to comment on 'large swelling and percolation in irradiated zircon'
Trachenko K, Dove MT, Salje EKH
J PHYS-CONDENS MAT, Volume 15, issue 37, page 6457, 24th September 2003.
DOI: 10.1088/0953-8984/15/37/N02

Computer simulation of Al-Mg ordering in glaucophane and a comparison with infrared spectroscopy
Palin EJ, Guiton BS, Craig MS et al.
EUROPEAN JOURNAL OF MINERALOGY, Volume 15, issue 5, page 893, 1st September 2003.
DOI: 10.1127/0935-1221/2003/0015-0893

Recent developments using the Paris-Edinburgh cell for neutron diffraction at high pressure and high temperature and some applications
Le Godec Y, Dove MT, Redfern SAT et al.
HIGH PRESSURE RESEARCH, Volume 23, issue 3, page 281, 1st September 2003.
DOI: 10.1080/0895795032000102496

An interatomic potential model for carbonates allowing for polarization effects
Archer TD, Birse SEA, Dove MT et al.
PHYS CHEM MINER, Volume 30, issue 7, page 416, 1st August 2003.
DOI: 10.1007/s00269-002-0269-z

Infrared and Raman spectroscopy studies of the alpha-beta phase transition in cristobalite
Swainson IP, Dove MT, Palmer DC
PHYS CHEM MINER, Volume 30, issue 6, page 353, 1st July 2003.
DOI: 10.1007/s00269-003-0320-8

Monte Carlo simulations of ordering of Al, Fe, and Mg cations in the octahedral sheet of smectites and illites
Sainz-Diaz CI, Palin EJ, Dove MT et al.
AM MINERAL, Volume 88, issue 7, page 1033, 1st July 2003.

Octahedral cation ordering of illite and smectite. Theoretical exchange potential determination and Monte Carlo simulations
Sainz-Diaz CI, Palin EJ, Hernandez-Laguna A et al.
PHYS CHEM MINER, Volume 30, issue 6, page 382, 1st July 2003.
DOI: 10.1007/s00269-003-0324-4

Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite
Palin EJ, Dove MT, Redfern SAT et al.
PHYS CHEM MINER, Volume 30, issue 5, page 293, 1st June 2003.
DOI: 10.1007/s00269-003-0305-7

Intermediate state in pressurized silica glass: Reversibility window analogue
Trachenko K, Dove MT
PHYS REV B, Volume 67, issue 21, 1st June 2003.
DOI: 10.1103/PhysRevB.67.212203

Trapping of oxygen vacancies on twin walls of CaTiO3: a computer simulation study
Calleja M, Dove MT, Salje EKH
J PHYS-CONDENS MAT, Volume 15, issue 14, page 2301, 16th April 2003.
DOI: 10.1088/0953-8984/15/14/305

Compressibility, kinetics, and phase transition in pressurized amorphous silica
Trachenko K, Dove MT
PHYS REV B, Volume 67, issue 6, 1st February 2003.
DOI: 10.1103/PhysRevB.67.064107

Large swelling and percolation in irradiated zircon
Trachenko K, Dove MT, Salje EKH
J PHYS-CONDENS MAT, Volume 15, issue 2, page L1, 22nd January 2003.
DOI: 10.1088/0953-8984/15/2/101

2002

Structural disorder and loss of piezoelectric properties in alpha-quartz at high temperature
Haines J, Cambon O, Keen DA et al.
APPL PHYS LETT, Volume 81, issue 16, page 2968, 14th October 2002.
DOI: 10.1063/1.1515363

Densification of silica glass under pressure
Trachenko K, Dove MT
J PHYS-CONDENS MAT, Volume 14, issue 32, page 7449, 19th August 2002.
DOI: 10.1088/0953-8984/14/32/304

Computer simulation study of low-energy excitations of silicate glasses
Palin EJ, Trachenko KO, Dove MT
JOURNAL OF PHYSICS-CONDENSED MATTER, Volume 14, issue 19, page 4857, 20th May 2002.
DOI: 10.1088/0953-8984/14/19/312

Real-space rigid-unit-mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica
Wells SA, Dove MT, Tucker MG et al.
J PHYS-CONDENS MAT, Volume 14, issue 18, page 4645, 13th May 2002.
DOI: 10.1088/0953-8984/14/18/302

Finding best-fit polyhedral rotations with geometric algebra
Wells SA, Dove MT, Tucker MG
J PHYS-CONDENS MAT, Volume 14, issue 17, page 4567, 6th May 2002.
DOI: 10.1088/0953-8984/14/17/327

Structural changes in zircon under alpha-decay irradiation
Trachenko K, Dove MT, Salje EKH
PHYS REV B, Volume 65, issue 18, 1st May 2002.
DOI: 10.1103/PhysRevB.65.180102

Structural changes in zircon under alpha-decay irradiation (vol B 65, art no 180102, 2002)
Trachenko K, Dove MT, Salje EKH
PHYSICAL REVIEW B, Volume 65, issue 18, 1st May 2002.
DOI: 10.1103/PhysRevB.65.189902

An introduction to the use of neutron scattering methods in mineral sciences
Dove MT
EUR J MINERAL, Volume 14, issue 2, page 203, 1st March 2002.
DOI: 10.1127/0935-1221/2002/0014-0203

Neutron total scattering method: simultaneous determination of long-range and short-range order in disordered materials
Dove MT, Tucker MG, Keen DA
EUR J MINERAL, Volume 14, issue 2, page 331, 1st March 2002.
DOI: 10.1127/0935-1221/2002/0014-0331

Origin of the T1+alpha dependence of the heat capacity of glasses at low temperature
Trachenko K, Dove MT, Heine V
PHYS REV B, Volume 65, issue 9, 1st March 2002.
DOI: 10.1103/PhysRevB.65.092201

Floppy modes in silica glass under pressure
Trachenko K, Dove MT
J PHYS-CONDENS MAT, Volume 14, issue 6, page 1143, 18th February 2002.
DOI: 10.1088/0953-8984/14/6/303

Total scattering and reverse Monte Carlo modelling of disordered crystalline materials
Tucker MG, Dove MT, Keen DA
FROM SEMICONDUCTORS TO PROTEINS: BEYOND THE AVERAGE STRUCTURE, page 85, 1st January 2002.

2001

MCGRtof: Monte Carlo G(r) with resolution corrections for time-of-flight neutron diffractometers
Tucker MG, Dove MT, Keen DA
J APPL CRYSTALLOGR, Volume 34, page 780, 1st December 2001.
DOI: 10.1107/S0021889801015345

Neutron diffraction at simultaneous high temperatures and pressures, with measurement of temperature by neutron radiography
Le Godec Y, Dove MT, Francis DJ et al.
MINERAL MAG, Volume 65, issue 6, page 737, 1st December 2001.
DOI: 10.1180/0026461016560005

Anisotropic ionic transport in quartz: the effect of twin boundaries
Calleja M, Dove MT, Salje EKH
J PHYS-CONDENS MAT, Volume 13, issue 42, page 9445, 22nd October 2001.
DOI: 10.1088/0953-8984/13/42/305

Application of the reverse Monte Carlo method to crystalline materials
Tucker MG, Dove MT, Keen DA
J APPL CRYSTALLOGR, Volume 34, page 630, 1st October 2001.
DOI: 10.1107/S002188980100930X

Computational study of tetrahedral Al-Si ordering in muscovite
Palin EJ, Dove MT, Redfern SAT et al.
PHYS CHEM MINER, Volume 28, issue 8, page 534, 1st September 2001.
DOI: 10.1007/s002690100184

A detailed structural characterization of quartz on heating through the alpha-beta phase transition
Tucker MG, Keen DA, Dove MT
MINERAL MAG, Volume 65, issue 4, page 489, 1st August 2001.
DOI: 10.1180/002646101750377524

Theoretical modelling of cis-vacant and trans-vacant configurations in the octahedral sheet of illites and smectites
Sainz-Diaz CI, Hernandez-Laguna A, Dove MT
PHYS CHEM MINER, Volume 28, issue 5, page 322, 1st June 2001.
DOI: 10.1007/s002690100156

Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions
Bosenick A, Dove MT, Myers ER et al.
MINERAL MAG, Volume 65, issue 2, page 193, 1st April 2001.
DOI: 10.1180/002646101550226

Displacive components of the low-temperature phase transitions in lawsonite
Meyer HW, Marion S, Sondergeld P et al.
AM MINERAL, Volume 86, issue 4, page 566, 1st April 2001.

Monte Carlo methods for the study of cation ordering in minerals
Warren MC, Dove MT, Myers ER et al.
MINERAL MAG, Volume 65, issue 2, page 221, 1st April 2001.
DOI: 10.1180/002646101550235

Scaling of thermodynamic mixing properties in garnet solid solutions
Bosenick A, Dove MT, Heine V et al.
PHYS CHEM MINER, Volume 28, issue 3, page 177, 1st April 2001.
DOI: 10.1007/s002690000141

Atomistic modelling of radiation damage in zircon
Trachenko KO, Dove MT, Salje EKH
J PHYS-CONDENS MAT, Volume 13, issue 9, page 1947, 5th March 2001.
DOI: 10.1088/0953-8984/13/9/317

Modeling of dioctahedral 2 : 1 phyllosilicates by means of transferable empirical potentials
Sainz-Diaz CI, Hernandez-Laguna A, Dove MT
PHYS CHEM MINER, Volume 28, issue 2, page 130, 1st March 2001.
DOI: 10.1007/s002690000139

Dynamic structural disorder in cristobalite: neutron total scattering measurement and reverse Monte Carlo modelling
Tucker MG, Squires MP, Dove MT et al.
J PHYS-CONDENS MAT, Volume 13, issue 3, page 403, 22nd January 2001.
DOI: 10.1088/0953-8984/13/3/304

A new high P-T cell for neutron diffraction up to 7 GPa and 2000 K with measurement of temperature by neutron radiography
Le Godec Y, Dove MT, Redfern SAT et al.
HIGH PRESSURE RES, Volume 21, issue 5, page 263, 1st January 2001.
DOI: 10.1080/08957950108201027

2000

Simultaneous analysis of changes in long-range and short-range structural order at the displacive phase transition in quartz
Tucker MG, Dove MT, Keen DA
J PHYS-CONDENS MAT, Volume 12, issue 48, page L723, 4th December 2000.
DOI: 10.1088/0953-8984/12/48/101

Surface relaxations in hydroxyapatite
Lee WT, Dove MT, Salje EKH
J PHYS-CONDENS MAT, Volume 12, issue 48, page 9829, 4th December 2000.
DOI: 10.1088/0953-8984/12/48/302

The inherent displacive flexibility of the hexacelsian tetrahedral framework and its relationship to polymorphism in Ba-hexacelsian
Withers RL, Tabira Y, Valgoma JA et al.
PHYS CHEM MINER, Volume 27, issue 10, page 747, 1st December 2000.
DOI: 10.1007/s002690000112

Dynamics of silica glass: two-level tunnelling states and low-energy floppy modes
Trachenko KO, Dove MT, Harris MJ et al.
J PHYS-CONDENS MAT, Volume 12, issue 37, page 8041, 18th September 2000.
DOI: 10.1088/0953-8984/12/37/304

Direct measurement of the thermal expansion of the Si-O bond by neutron total scattering
Tucker MG, Dove MT, Keen DA
J PHYS-CONDENS MAT, Volume 12, issue 26, page L425, 3rd July 2000.
DOI: 10.1088/0953-8984/12/26/101

Amorphous silica from the Rigid Unit Mode approach
Dove MT, Hammonds KD, Harris MJ et al.
MINERAL MAG, Volume 64, issue 3, page 377, 1st June 2000.
DOI: 10.1180/002646100549454

Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2
Dove MT, Craig MS, Keen DA et al.
MINERAL MAG, Volume 64, issue 3, page 569, 1st June 2000.
DOI: 10.1180/002646100549436

Floppy modes and the Boson peak in crystalline and amorphous silicates: an inelastic neutron scattering study
Harris MJ, Dove MT, Parker JM
MINERAL MAG, Volume 64, issue 3, page 435, 1st June 2000.
DOI: 10.1180/002646100549490

Modelling the percolation-type transition in radiation damage
Trachenko K, Dove MT, Salje E
J APPL PHYS, Volume 87, issue 11, page 7702, 1st June 2000.
DOI: 10.1063/1.373444

Simulation studies on the pyrope-grossular garnet solid solution
Bosenick A, Dove MT, Geiger CA
PHYS CHEM MINER, Volume 27, issue 6, page 398, 1st June 2000.
DOI: 10.1007/s002690000088

Structure and dynamics of silicate glasses and melts
Farnan I, Dove MT
MINERAL MAG, Volume 64, issue 3, page 373, 1st June 2000.
DOI: 10.1180/002646100549355

Total scattering studies of silica polymorphs: similarities in glass and disordered crystalline local structure
Keen DA, Dove MT
MINERAL MAG, Volume 64, issue 3, page 447, 1st June 2000.
DOI: 10.1180/002646100549517

Disordering of MgAl2O4 spinel from first principles
Warren MC, Dove MT, Redfern SAT
MINERAL MAG, Volume 64, issue 2, page 311, 1st April 2000.
DOI: 10.1180/002646100549210

Phase transitions in tridymite studied using 'Rigid Unit Mode' theory, Reverse Monte Carlo methods and molecular dynamics simulations
Dove MT, Pryde AKA, Keen DA
MINERAL MAG, Volume 64, issue 2, page 267, 1st April 2000.
DOI: 10.1180/002646100549175

Rigid Unit Modes in disordered nepheline: a study of a displacive incommensurate phase transition
Hayward SA, Pryde AKA, de Dombal RF et al.
PHYS CHEM MINER, Volume 27, issue 4, page 285, 1st March 2000.
DOI: 10.1007/s002690050257

Ab initio simulations of cation ordering in oxides: application to spinel
Warren MC, Dove MT, Redfern SAT
J PHYS-CONDENS MAT, Volume 12, issue 4, page L43, 31st January 2000.
DOI: 10.1088/0953-8984/12/4/101

Modelling in relation to cation ordering
Dove MT, Bosenick A, Myers ER et al.
PHASE TRANSIT, Volume 71, issue 3, page 205, 1st January 2000.
DOI: 10.1080/01411590008229652

Rigid unit modes in framework structures: Theory, experiment and applications
Dove MT, Trachenko KO, Tucker MG et al.
REV MINERAL GEOCHEM, Volume 39, page 1, 1st January 2000.
DOI: 10.2138/rmg.2000.39.01

1999

Local structures of amorphous and crystalline phases of silica, SiO2, by neutron total scattering
Keen DA, Dove MT
J PHYS-CONDENS MAT, Volume 11, issue 47, page 9263, 29th November 1999.
DOI: 10.1088/0953-8984/11/47/311

Effect of surface relaxations on the equilibrium growth morphology of crystals: platelet formation
Lee WT, Salje EKH, Dove MT
J PHYS-CONDENS MAT, Volume 11, issue 38, page 7385, 27th September 1999.
DOI: 10.1088/0953-8984/11/38/316

Geometrical origin and theory of negative thermal expansion in framework structures
Heine V, Welche PRL, Dove MT
J AM CERAM SOC, Volume 82, issue 7, page 1793, 1st July 1999.
DOI: 10.1111/j.1151-2916.1999.tb02001.x

Rigid unit modes and dynamic disorder: SiO2 cristobalite and quartz
Gambhir M, Dove MT, Heine V
PHYS CHEM MINER, Volume 26, issue 6, page 484, 1st July 1999.
DOI: 10.1007/s002690050211

Anatomy of a structural phase transition: theoretical analysis of the displacive phase transition in quartz and other silicates
Dove MT, Gambhir M, Heine V
PHYS CHEM MINER, Volume 26, issue 4, page 344, 1st April 1999.
DOI: 10.1007/s002690050194

In-situ neutron diffraction study of non-convergent cation ordering in the (Fe3O4)(1-x)(MgAl2O4)(x) spinel solid solution
Harrison RJ, Dove MT, Knight KS et al.
AM MINERAL, Volume 84, issue 4, page 555, 1st April 1999.

On the wave vector dependence of the Boson peak in silicate glasses and crystals
Harris MJ, Bennington SM, Dove MT et al.
PHYSICA B-CONDENSED MATTER, Volume 263, page 357, 1st March 1999.
DOI: 10.1016/S0921-4526(98)01379-9

Atomic structure of disordered materials
Dove MT, Keen DA
MICROSCOPIC PROPERTIES AND PROCESSES IN MINERALS, Volume 543, page 371, 1st January 1999.

Fluctuations and some strain related interaction mechanisms in structural phase transitions
Salje EKH, Dove MT, Tsatskis I et al.
PHASE TRANSIT, Volume 67, issue 4, page 539, 1st January 1999.
DOI: 10.1080/01411599908224496

Introduction to the theory of displacive phase transitions
Dove MT
MICROSCOPIC PROPERTIES AND PROCESSES IN MINERALS, Volume 543, page 427, 1st January 1999.

Order/disorder phenomena in minerals: Ordering phase transitions and solid solutions
Dove MT
MICROSCOPIC PROPERTIES AND PROCESSES IN MINERALS, Volume 543, page 451, 1st January 1999.

1998

On the sequence of phase transitions in tridymite
Pryde AKA, Dove MT
PHYS CHEM MINER, Volume 26, issue 2, page 171, 1st December 1998.
DOI: 10.1007/s002690050174

Negative thermal expansion in beta-quartz
Welche PRL, Heine V, Dove MT
PHYS CHEM MINER, Volume 26, issue 1, page 63, 1st November 1998.
DOI: 10.1007/s002690050161

Low energy dynamics and tunneling states in silica glass
Trachenko K, Dove MT, Hammonds KD et al.
PHYS REV LETT, Volume 81, issue 16, page 3431, 19th October 1998.
DOI: 10.1103/PhysRevLett.81.3431

Simulation studies of ZrW2O8 at high pressure
Pryde AKA, Dove MT, Heine V
J PHYS-CONDENS MAT, Volume 10, issue 38, page 8417, 28th September 1998.
DOI: 10.1088/0953-8984/10/38/004

Inelastic neutron scattering, phonon softening, and the phase transition in sodium nitrate, NaNO3
Harris MJ, Hagen ME, Dove MT et al.
J PHYS-CONDENS MAT, Volume 10, issue 30, page 6851, 3rd August 1998.
DOI: 10.1088/0953-8984/10/30/022

Anomalous dynamical effects in calcite CaCO3
Harris MJ, Dove MT, Swainson IP et al.
J PHYS-CONDENS MAT, Volume 10, issue 25, page L423, 29th June 1998.
DOI: 10.1088/0953-8984/10/25/002

Thermodynamics of Al/Al avoidance in the ordering of Al/Si tetrahedral framework structures
Myers ER, Heine V, Dove MT
PHYS CHEM MINER, Volume 25, issue 6, page 457, 1st June 1998.
DOI: 10.1007/s002690050136

Rigid unit modes in crystal structures with octahedrally coordinated atoms
Hammonds KD, Bosenick A, Dove MT et al.
AM MINERAL, Volume 83, issue 5-6, page 476, 1st May 1998.

Rigid-unit modes and the quantitative determination of the flexibility possessed by zeolite frameworks
Hammonds KD, Heine V, Dove MT
J PHYS CHEM B, Volume 102, issue 10, page 1759, 5th March 1998.
DOI: 10.1021/jp980006z

Calibration of excess thermodynamic properties and elastic constant variations associated with the alpha <->beta phase transition in quartz
Carpenter MA, Salje EKH, Graeme-Barber A et al.
AM MINERAL, Volume 83, issue 1-2, page 2, 1st January 1998.

Short-range disorder and long-range order: Implications of the "Rigid Unit Mode" picture
Dove MT, Heine V, Hammonds KD et al.
LOCAL STRUCTURE FROM DIFFRACTION, page 253, 1st January 1998.

1997

The phase transitions in calcite and sodium nitrate
Swainson IP, Dove MT, Harris MJ
PHYSICA B, Volume 241, page 397, 1st December 1997.
DOI: 10.1016/S0921-4526(97)00600-5

The use of Si-29 MAS-NMR and Monte Carlo methods in the study of Al/Si ordering in silicates
Dove MT
GEODERMA, Volume 80, issue 3-4, page 353, 1st November 1997.
DOI: 10.1016/S0016-7061(97)00060-8

Crystal structure and paramagnetic behaviour of epsilon-WO3-x
Salje EKH, Rehmann S, Pobell F et al.
J PHYS-CONDENS MAT, Volume 9, issue 31, page 6563, 4th August 1997.
DOI: 10.1088/0953-8984/9/31/010

How floppy modes give rise to adsorption sites in zeolites
Hammonds KD, Deng H, Heine V et al.
PHYS REV LETT, Volume 78, issue 19, page 3701, 12th May 1997.
DOI: 10.1103/PhysRevLett.78.3701

Direct measurement of the Si-O bond length and orientational disorder in the high-temperature phase of cristobalite
Dove MT, Keen DA, Hannon AC et al.
PHYS CHEM MINER, Volume 24, issue 4, page 311, 1st May 1997.
DOI: 10.1007/s002690050043

A neutron diffraction study of the order-disorder phase transition in sodium nitrate
Payne SJ, Harris MJ, Hagen ME et al.
J PHYS-CONDENS MAT, Volume 9, issue 11, page 2423, 17th March 1997.
DOI: 10.1088/0953-8984/9/11/010

Theory of displacive phase transitions in minerals
Dove MT
AM MINERAL, Volume 82, issue 3-4, page 213, 1st March 1997.

Floppy modes in crystalline and amorphous silicates
Dove MT, Harris MJ, Hannon AC et al.
PHYS REV LETT, Volume 78, issue 6, page 1070, 10th February 1997.
DOI: 10.1103/PhysRevLett.78.1070

A one-parameter model of a rigid-unit structure
Gambhir M, Heine V, Dove MT
PHASE TRANSITIONS, Volume 61, issue 1-4, page 125, 1st January 1997.
DOI: 10.1080/01411599708223733

Approaches to modelling the behaviour of ceramics and minerals
Dove MT
PHASE TRANSITIONS, Volume 61, issue 1-4, page 1, 1st January 1997.
DOI: 10.1080/01411599708223726

Computational studies of Si/Al ordering in aluminosilicate tetrahedral framework structures
Heine V, Dove MT, DeVita A et al.
PHASE TRANSITIONS, Volume 61, issue 1-4, page 51, 1st January 1997.
DOI: 10.1080/01411599708223729

Insights into zeolite behaviour from the rigid unit mode model
Hammonds KD, Heine V, Dove MT
PHASE TRANSITIONS, Volume 61, issue 1-4, page 155, 1st January 1997.
DOI: 10.1080/01411599708223735

Lattice simulation studies of the ferroelastic phase transitions in (Na,K)AlSi3O8 and(Sr,Ca)Al2Si2O8 feldspar solid solutions
Dove MT, Redfern SAT
AM MINERAL, Volume 82, issue 1-2, page 8, 1st January 1997.

Rigid unit modes and the negative thermal expansion in ZrW2O8
Pryde AKA, Hammonds KD, Dove MT et al.
PHASE TRANSITIONS, Volume 61, issue 1-4, page 141, 1st January 1997.
DOI: 10.1080/01411599708223734

Silicates and soft modes
Dove MT
AMORPHOUS INSULATORS AND SEMICONDUCTORS, Volume 23, page 349, 1st January 1997.

Static lattice simulation of feldspar solid solutions: Ferroelastic instabilities and order/disorder
Redfern SAT, Dove MT, Wood DRR
PHASE TRANSITIONS, Volume 61, issue 1-4, page 173, 1st January 1997.
DOI: 10.1080/01411599708223736

Structural behavior, crystal chemistry, and phase transitions in substituted leucite: High-resolution neutron powder diffraction studies
Palmer DC, Dove MT, Ibberson RM et al.
AM MINERAL, Volume 82, issue 1-2, page 16, 1st January 1997.

1996

Origin of the negative thermal expansion in ZrW2O8 and ZrV2O7
Pryde AKA, Hammonds KD, Dove MT et al.
J PHYS-CONDENS MAT, Volume 8, issue 50, page 10973, 9th December 1996.
DOI: 10.1088/0953-8984/8/50/023

A single-crystal neutron scattering study of lattice melting in ferroelastic Na2CO3
Harris MJ, Dove MT, Godfrey KW
J PHYS-CONDENS MAT, Volume 8, issue 38, page 7073, 16th September 1996.
DOI: 10.1088/0953-8984/8/38/012

Rigid-unit phonon modes and structural phase transitions in framework silicates
Hammonds KD, Dove MT, Giddy AP et al.
AM MINERAL, Volume 81, issue 9-10, page 1057, 1st September 1996.

The low-temperature behaviour of analcime .1. High-resolution neutron powder diffraction
Line CMB, Dove MT, Knight KS et al.
MINERAL MAG, Volume 60, issue 400, page 499, 1st June 1996.
DOI: 10.1180/minmag.1996.060.400.11

A computational study of Al/Si ordering in cordierite
Thayaparam S, Heine V, Dove MT et al.
PHYS CHEM MINER, Volume 23, issue 2, page 127, 1st March 1996.

The phenomenon of low Al-Si ordering temperatures in aluminosilicate framework structures
Dove MT, Thayaparam S, Heine V et al.
AM MINERAL, Volume 81, issue 3-4, page 349, 1st March 1996.

Rigid unit modes in the high-temperature phase of SiO2 tridymite: Calculations and electron diffraction
Dove MT, Hammonds KD, Heine V et al.
PHYS CHEM MINER, Volume 23, issue 1, page 56, 1st February 1996.

Distortions of framework structures
Dove MT, Gambhir M, Hammonds KD et al.
PHASE TRANSITIONS, Volume 58, issue 1-3, page 121, 1st January 1996.
DOI: 10.1080/01411599608242398

The use of Monte Carlo methods to determine the distribution of Al and Si cations in framework aluminosilicates from Si-29 MAS NMR data
Dove MT, Heine V
AM MINERAL, Volume 81, issue 1-2, page 39, 1st January 1996.

1995

Rigid unit modes in framework silicates
Dove MT, Heine V, Hammonds KD
MINERAL MAG, Volume 59, issue 397, page 629, 1st December 1995.
DOI: 10.1180/minmag.1995.059.397.07

NEUTRON POWDER DIFFRACTION STUDY OF THE FERROELASTIC PHASE-TRANSITION AND LATTICE MELTING IN SODIUM-CARBONATE, NA2CO3
SWAINSON IP, DOVE MT, HARRIS MJ
J PHYS-CONDENS MAT, Volume 7, issue 23, page 4395, 5th June 1995.
DOI: 10.1088/0953-8984/7/23/010

OBSERVATION OF LATTICE MELTING IN A SINGLE-CRYSTAL - THE FERROELASTIC PHASE-TRANSITION IN NA2CO3
HARRIS MJ, DOVE MT, GODFREY KW
PHYS REV B, Volume 51, issue 10, page 6758, 1st March 1995.
DOI: 10.1103/PhysRevB.51.6758

MOLECULAR-DYNAMICS SIMULATION OF ALPHA-CRISTOBALITE AND BETA-CRISTOBALITE
SWAINSON IP, DOVE MT
J PHYS-CONDENS MAT, Volume 7, issue 9, page 1771, 27th February 1995.
DOI: 10.1088/0953-8984/7/9/005

ON THE THERMAL-EXPANSION OF BETA-CRISTOBALITE
SWAINSON IP, DOVE MT
PHYS CHEM MINER, Volume 22, issue 1, page 61, 1st February 1995.

LATTICE MELTING AT STRUCTURAL PHASE-TRANSITIONS
HARRIS MJ, DOVE MT
MOD PHYS LETT B, Volume 9, issue 2, page 67, 20th January 1995.
DOI: 10.1142/S0217984995000085

1994

CRYSTALLINE POTASSIUM PERRHENATE - A STUDY USING MOLECULAR-DYNAMICS AND LATTICE-DYNAMICS
BROWN RJC, LYNDENBELL RM, MCDONALD IR et al.
J PHYS-CONDENS MAT, Volume 6, issue 46, page 9895, 14th November 1994.
DOI: 10.1088/0953-8984/6/46/009

CRUSH - A FORTRAN PROGRAM FOR THE ANALYSIS OF THE RIGID-UNIT MODE SPECTRUM OF A FRAMEWORK STRUCTURE
HAMMONDS KD, DOVE MT, GIDDY AP et al.
AM MINERAL, Volume 79, issue 11-12, page 1207, 1st November 1994.

QUASI-ELASTIC INCOHERENT NEUTRON-SCATTERING STUDY OF THE ROTATIONAL-DYNAMICS OF THE WATER-MOLECULES IN ANALCIME
LINE CMB, WINKLER B, DOVE MT
PHYS CHEM MINER, Volume 21, issue 7, page 451, 1st November 1994.

THE GINZBURG INTERVAL IN SOFT-MODE PHASE-TRANSITIONS - CONSEQUENCES OF THE RIGID UNIT MODE PICTURE
SOLLICH P, HEINE V, DOVE MT
J PHYS-CONDENS MAT, Volume 6, issue 17, page 3171, 25th April 1994.
DOI: 10.1088/0953-8984/6/17/008

A COMPUTER-SIMULATION STUDY OF AL/SI ORDERING IN GEHLENITE AND THE PARADOX OF THE LOW TRANSITION-TEMPERATURE
THAYAPARAM S, DOVE MT, HEINE V
PHYS CHEM MINER, Volume 21, issue 1-2, page 110, 1st January 1994.

1993

1ST-PRINCIPLES STUDIES ON STRUCTURAL-PROPERTIES OF BETA-CRISTOBALITE
SWAINSON IP, DOVE MT
PHYS REV LETT, Volume 71, issue 21, page 3610, 22nd November 1993.
DOI: 10.1103/PhysRevLett.71.3610

OBSERVATION OF LATTICE MELTING AT THE FERROELASTIC PHASE-TRANSITION IN NA2CO3
HARRIS MJ, COWLEY RA, SWAINSON IP et al.
PHYS REV LETT, Volume 71, issue 18, page 2939, 1st November 1993.
DOI: 10.1103/PhysRevLett.71.2939

THE DETERMINATION OF RIGID-UNIT MODES AS POTENTIAL SOFT MODES FOR DISPLACIVE PHASE-TRANSITIONS IN FRAMEWORK CRYSTAL-STRUCTURES
GIDDY AP, DOVE MT, PAWLEY GS et al.
ACTA CRYSTALLOGR A, Volume 49, page 697, 1st September 1993.
DOI: 10.1107/S0108767393002545

LOW-FREQUENCY FLOPPY MODES IN BETA-CRISTOBALITE
SWAINSON IP, DOVE MT
PHYS REV LETT, Volume 71, issue 1, page 193, 5th July 1993.
DOI: 10.1103/PhysRevLett.71.193

ON THE ROLE OF AL-SI ORDERING IN THE CUBIC-TETRAGONAL PHASE-TRANSITION OF LEUCITE
DOVE MT, COOL T, PALMER DC et al.
AM MINERAL, Volume 78, issue 5-6, page 486, 1st May 1993.

RIGID UNIT MODE MODEL OF DISPLACIVE PHASE-TRANSITIONS IN FRAMEWORK SILICATES
DOVE MT, GIDDY AP, HEINE V
PROCEEDINGS OF THE SYMPOSIUM ON THE STRUCTURAL CHEMISTRY OF SILICATES, Volume 27, page 65, 1st January 1993.

1992

NEUTRON POWDER DIFFRACTION STUDY OF THE AKERMANITE-GEHLENITE SOLID-SOLUTION SERIES
SWAINSON IP, DOVE MT, SCHMAHL WW et al.
PHYS CHEM MINER, Volume 19, issue 3, page 185, 1st September 1992.

ORIENTATIONAL ORDER-DISORDER PHASE-TRANSITION IN CALCITE
HAGEN M, DOVE MT, HARRIS MJ et al.
PHYSICA B, Volume 180, page 276, 1st June 1992.
DOI: 10.1016/0921-4526(92)90732-8

ANOMALOUS INELASTIC NEUTRON-SCATTERING FROM CALCITE
DOVE MT, HAGEN ME, HARRIS MJ et al.
J PHYS-CONDENS MAT, Volume 4, issue 11, page 2761, 16th March 1992.
DOI: 10.1088/0953-8984/4/11/006

A NEW INTERATOMIC POTENTIAL MODEL FOR CALCITE - APPLICATIONS TO LATTICE-DYNAMICS STUDIES, PHASE-TRANSITION, AND ISOTOPE FRACTIONATION
DOVE MT, WINKLER B, LESLIE M et al.
AM MINERAL, Volume 77, issue 3-4, page 244, 1st March 1992.

THERMODYNAMIC PROPERTIES OF MGSIO3 PEROVSKITE DERIVED FROM LARGE-SCALE MOLECULAR-DYNAMICS SIMULATIONS
WINKLER B, DOVE MT
PHYS CHEM MINER, Volume 18, issue 7, page 407, 1st March 1992.

ON THE DISPLACIVE CHARACTER OF THE PHASE-TRANSITION IN QUARTZ - A HARD-MODE SPECTROSCOPY STUDY
SALJE EKH, RIDGWELL A, GUTTLER B et al.
J PHYS-CONDENS MAT, Volume 4, issue 2, page 571, 13th January 1992.
DOI: 10.1088/0953-8984/4/2/025

LANDAU FREE-ENERGY AND ORDER PARAMETER BEHAVIOR OF THE ALPHA/BETA PHASE-TRANSITION IN CRISTOBALITE
SCHMAHL WW, SWAINSON IP, DOVE MT et al.
Z KRISTALLOGR, Volume 201, issue 1-2, page 125, 1st January 1992.
DOI: 10.1524/zkri.1992.201.1-2.125

LANDAU THEORY REVISITED
HEINE V, CHEN X, DATTAGUPTA S et al.
FERROELECTRICS, Volume 128, issue 1-4, page 255, 1st January 1992.
DOI: 10.1080/00150199208015101

ON THE APPLICATION OF MEAN-FIELD AND LANDAU THEORY TO DISPLACIVE PHASE-TRANSITIONS
DOVE MT, GIDDY AP, HEINE V
FERROELECTRICS, Volume 136, issue 1-4, page 33, 1st January 1992.
DOI: 10.1080/00150199208016064

1991

STATIC LATTICE ENERGY MINIMIZATION AND LATTICE-DYNAMICS CALCULATIONS ON ALUMINOSILICATE MINERALS
WINKLER B, DOVE MT, LESLIE M
AM MINERAL, Volume 76, issue 3-4, page 313, 1st March 1991.

PHONON STABILIZED POLYTYPISM IN PBI2 - INSITU RAMAN-SPECTROSCOPY AND TRANSFERABLE CORE SHELL-MODEL CALCULATIONS
WINKLER B, DOVE MT, SALJE EKH et al.
J PHYS-CONDENS MAT, Volume 3, issue 5, page 539, 4th February 1991.
DOI: 10.1088/0953-8984/3/5/004

RIGID UNIT MODES IN THE MOLECULAR-DYNAMICS SIMULATION OF QUARTZ AND THE INCOMMENSURATE PHASE-TRANSITION
TAUTZ FS, HEINE V, DOVE MT et al.
PHYS CHEM MINER, Volume 18, issue 5, page 326, 1st January 1991.

1990

SPONTANEOUS STRAIN ENERGIES ASSOCIATED WITH ORIENTATIONAL ORDER-DISORDER PHASE-TRANSITIONS
DOVE MT
MOL PHYS, Volume 70, issue 3, page 425, 20th June 1990.
DOI: 10.1080/00268979000101091

BIFURCATION BEHAVIOR IN STRUCTURAL PHASE-TRANSITIONS WITH MULTIWELL POTENTIALS
NORMAND BGA, GIDDY AP, DOVE MT et al.
J PHYS-CONDENS MAT, Volume 2, issue 16, page 3737, 23rd April 1990.
DOI: 10.1088/0953-8984/2/16/004

THE NONANALYTIC NATURE OF LANDAU FREE-ENERGIES
GIDDY AP, DOVE MT, HEINE V
FERROELECTRICS, Volume 104, page 331, 1st January 1990.
DOI: 10.1080/00150199008223835

1989

WHAT DO LANDAU FREE-ENERGIES REALLY LOOK LIKE FOR STRUCTURAL PHASE-TRANSITIONS
GIDDY AP, DOVE MT, HEINE V
J PHYS-CONDENS MAT, Volume 1, issue 44, page 8327, 6th November 1989.
DOI: 10.1088/0953-8984/1/44/005

ON THE COMPUTER MODELING OF DIOPSIDE - TOWARD A TRANSFERABLE POTENTIAL FOR SILICATE MINERALS
DOVE MT
AM MINERAL, Volume 74, issue 7-8, page 774, 1st July 1989.

INELASTIC NEUTRON-SCATTERING DETERMINATION OF PHONON-DISPERSION CURVES IN THE MOLECULAR-CRYSTAL SYM-C6F3CL3
DOVE MT, POWELL BM, PAWLEY GS et al.
J CHEM PHYS, Volume 90, issue 3, page 1918, 1st February 1989.
DOI: 10.1063/1.456033

NEUTRON-DIFFRACTION STUDY OF THE TRICRITICAL ORIENTATIONAL ORDER-DISORDER PHASE-TRANSITION IN CALCITE AT 1260-K
DOVE MT, POWELL BM
PHYS CHEM MINER, Volume 16, issue 5, page 503, 1st January 1989.

1988

MONOCLINIC PHASE OF SF6 AND THE ORIENTATIONAL ORDERING TRANSITION
DOVE MT, POWELL BM, PAWLEY GS et al.
MOL PHYS, Volume 65, issue 2, page 353, 10th October 1988.
DOI: 10.1080/00268978800101081

THE ELASTIC-CONSTANTS OF THE DISORDERED PHASE OF SF6 - A COMPUTER-SIMULATION CALCULATION
DOVE MT
CHEM PHYS LETT, Volume 150, issue 3-4, page 303, 16th September 1988.
DOI: 10.1016/0009-2614(88)80046-0

1987

ORIENTATIONAL ORDERING AND THE LOW-TEMPERATURE STRUCTURE OF SF6
POWELL BM, DOVE MT, PAWLEY GS et al.
MOL PHYS, Volume 62, issue 5, page 1127, 10th December 1987.
DOI: 10.1080/00268978700102851

1986

A MODEL OF THE PARA-ELECTRIC PHASE OF THIOUREA
DOVE MT, LYNDENBELL RM
PHILOS MAG B, Volume 54, issue 6, page 443, 1st December 1986.
DOI: 10.1080/13642818608236861

A SIMULATION STUDY OF THE DISORDERED PHASE OF CBR4 .1. SINGLE-PARTICLE PROPERTIES
DOVE MT
J PHYS C SOLID STATE, Volume 19, issue 18, page 3325, 30th June 1986.
DOI: 10.1088/0022-3719/19/18/008

A SIMULATION STUDY OF THE DISORDERED PHASE OF CBR4 .2. COLLECTIVE PROPERTIES AND ROTATION TRANSLATION COUPLING
DOVE MT, LYNDENBELL RM
J PHYS C SOLID STATE, Volume 19, issue 18, page 3343, 30th June 1986.
DOI: 10.1088/0022-3719/19/18/009

DYNAMICS OF ORIENTATIONALLY DISORDERED CRYSTALS
DOVE MT, FINCHAM D, HUBBARD RE
J MOL GRAPHICS, Volume 4, issue 2, page 79, 1st June 1986.

COLLECTIVE EXCITATIONS IN AN ORIENTATIONALLY FRUSTRATED SOLID - NEUTRON-SCATTERING AND COMPUTER-SIMULATION STUDIES OF SF6
DOVE MT, PAWLEY GS, DOLLING G et al.
MOL PHYS, Volume 57, issue 4, page 865, 1st March 1986.
DOI: 10.1080/00268978600100621

1985

A RAMAN-SCATTERING STUDY OF THE PRESSURE-INDUCED PHASE-TRANSITION IN S-TRIAZINE
DOVE MT, EWEN PJS
J CHEM PHYS, Volume 82, issue 4, page 2026, 1st January 1985.
DOI: 10.1063/1.448387

DYNAMICS OF PLASTIC CRYSTALS
DOVE M, FINCHAM D, HUBBARD R
J MOL GRAPHICS, Volume 3, issue 3, page 119, 1st January 1985.

MOLECULAR-DYNAMICS SIMULATIONS ON A PARALLEL COMPUTER, PLASTIC CRYSTALS AND RELATED SYSTEMS
PAWLEY GS, BRASS AM, DOVE MT et al.
J CHIM PHYS PCB, Volume 82, issue 2-3, page 249, 1st January 1985.
DOI: 10.1051/jcp/1985820249

QUATERNION-BASED REORIENTATION CONDITIONS FOR MOLECULAR-DYNAMICS ANALYSES
PAWLEY GS, DOVE MT
MOL PHYS, Volume 55, issue 5, page 1147, 1st January 1985.
DOI: 10.1080/00268978500101951

SHAMGAR OXGOAD - A NEW APPROACH TO THE PROBLEM OF RESOLUTION CORRECTIONS FOR TRIPLE-AXIS NEUTRON INELASTIC-SCATTERING DATA USING PARALLEL PROCESSORS
MITCHELL PW, DOVE MT
J APPL CRYSTALLOGR, Volume 18, issue DEC, page 493, 1st January 1985.
DOI: 10.1107/S0021889885010767

1984

A MOLECULAR-DYNAMICS SIMULATION STUDY OF THE ORIENTATIONALLY DISORDERED PHASE OF SULFUR-HEXAFLUORIDE
DOVE MT, PAWLEY GS
J PHYS C SOLID STATE, Volume 17, issue 36, page 6581, 1st January 1984.
DOI: 10.1088/0022-3719/17/36/014

1983

A MOLECULAR-DYNAMICS SIMULATION STUDY OF THE PLASTIC CRYSTALLINE PHASE OF SULFUR-HEXAFLUORIDE
DOVE MT, PAWLEY GS
J PHYS C SOLID STATE, Volume 16, issue 31, page 5969, 1st January 1983.
DOI: 10.1088/0022-3719/16/31/012

A NEUTRON-SCATTERING STUDY OF PHONONS IN PER-DEUTERATED S-TRIAZINE
DOVE MT, HEILMANN IU, KJEMS JK et al.
PHYS STATUS SOLIDI B, Volume 120, issue 1, page 173, 1st January 1983.
DOI: 10.1002/pssb.2221200119

A NEW THEORETICAL-MODEL FOR THE RE-ENTRANT PHASE-TRANSITIONS IN MALONONITRILE
RAE AIM, DOVE MT
J PHYS C SOLID STATE, Volume 16, issue 17, page 3233, 1st January 1983.
DOI: 10.1088/0022-3719/16/17/010

MOLECULAR-DYNAMICS ON A PARALLEL COMPUTER
PAWLEY GS, DOVE MT
HELV PHYS ACTA, Volume 56, issue 1-3, page 583, 1st January 1983.

RAMAN-SCATTERING STUDY OF THE PHASE-TRANSITION IN S-TRIAZINE
EWEN PJS, DOVE MT
PHILOS MAG B, Volume 47, issue 6, page 641, 1st January 1983.
DOI: 10.1080/01418638308228269

THE ONE-DIMENSIONAL PLASTIC PHASE OF SF6 - A SIMULATION
PAWLEY GS, DOVE MT
CHEM PHYS LETT, Volume 99, issue 1, page 45, 1st January 1983.
DOI: 10.1016/0009-2614(83)80267-X

THE RE-ENTRANT PHASE-TRANSITIONS IN MALONONITRILE - SPECIFIC-HEAT CAPACITY MEASUREMENTS
DOVE MT, FARELLY G, RAE AIM et al.
J PHYS C SOLID STATE, Volume 16, issue 6, page L195, 1st January 1983.
DOI: 10.1088/0022-3719/16/6/005

1980

STRUCTURAL PHASE-TRANSITIONS IN MALONONITRILE
DOVE MT, RAE AIM
FARADAY DISCUSS, Volume 69, issue 69, page 98, 1st January 1980.
DOI: 10.1039/dc9806900098

 

Electronic effects in high-energy radiation damage in iron
Zarkadoula E, Daraszewicz S, Duffy DM et al.
J. Phys.: Condens. Matter, Volume 26, page 085401, DOI: 10.1088/0953-8984/26/8/085401

Heat capacity of matter beyond the Dulong-Petit value
Andritsos EI, Zarkadoula E, Phillips AE et al.
J. Phys.: Cond. Matt, Volume 25, page 235401, DOI: 10.1088/0953-8984/25/23/235401

High-energy radiation damage in zirconia: modeling results
Zarkadoula E, Devanathan R, Weber WJ et al.
DOI: 10.1063/1.4866989

Nature of Structural Transformations in the B2O3 Glass under High Pressure
Brazhkin VV, Katayama Y, Trachenko K et al.
Physical Review Letters, Volume 101, page 035702, DOI: 10.1103/PhysRevLett.101.035702

Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation.
Dove MT, Fang H
Rep Prog Phys, Volume 79, issue 6, page 066503, DOI: 10.1088/0034-4885/79/6/066503

Network rigidity and dynamics of oxides
Trachenko K, Dove MT

Short-range dynamics in the solid and liquid phases
Andritsos EI, Dove MT, Demmel F et al.

Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$
Fang H, Dove MT, Rimmer LHN et al.
Physical Review B, Volume 88, page 104306, DOI: 10.1103/PhysRevB.88.104306

The nature of high-energy radiation damage in iron: Modeling results
Zarkadoula E, Dove MT, Daraszewicz SL et al.
J. Phys.: Condens. Matter, Volume 25, page 125402, DOI: 10.1088/0953-8984/25/12/125402