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Prof Martin Dove

Director of the Centre for Condensed Matter and Materials Physics

Department School of Physics and Astronomy
 Temporary Building, Mile End
Telephone +44 (0)20 7882 3426
Email martin.dove@qmul.ac.uk
Homepage http://ph.qmul.ac.uk/directory/martin.dove

Research Keywords

Local structure, Disordered materials, Atomistic simulation, Neutron scattering, Negative thermal expansion

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.

Key Publications

Fang H, Dove MT and Phillips AE (2014). Common origin of negative thermal expansion and other exotic properties in ceramic and hybrid materials. Physical Review B  vol. 89, (21) 10.1103/PhysRevB.89.214103

Fang H, Phillips AE, Dove MT, Tucker MG and Goodwin AL (2013). Temperature-dependent pressure-induced softening in Zn(CN)(2). Physical Review B  vol. 88, (14) 10.1103/PhysRevB.88.144103

Bennett TD, Goodwin AL, Dove MT, Keen DA, Tucker MG, Barney ER, Soper AK, Bithell EG, Tan J-C and Cheetham AK (2010). Structure and properties of an amorphous metal-organic framework. Phys Rev Lett  vol. 104, (11) 10.1103/PhysRevLett.104.115503

Goodwin AL, Calleja M, Conterio MJ, Dove MT, Evans JSO, Keen DA, Peters L and Tucker MG (2008). Colossal positive and negative thermal expansion in the framework material Ag3[Co(CN)6]. Science  vol. 319, (5864) 794-797. 10.1126/science.1151442

2017

TRACHENKO K, Yang C, Dove MT and Brazhkin VV (2017). Emergence and Evolution of the k Gap in Spectra of Liquid and Supercritical States. American Physical Society  Physical Review Letters  vol. 118, 1-5. 10.1103/PhysRevLett.118.215502

Wang L, Yang C, Dove MT, Fomin YD, Brazhkin VV and Trachenko K (2017). Direct links between dynamical, thermodynamic and structural properties of liquids: modelling results. American Physical Society  Physical Review E  10.1103/PhysRevE.95.032116

2016

beake EOR, tucker M, dove MT and PHILLIPS AE (2016). Orientational disorder in adamantane and adamantanecarboxylic acid. Wiley: 12 Months  Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry  10.1002/cphc.201601219

Dunstan MT, Maugeri SA, Liu W, Tucker MG, Taiwo OO, Gonzalez B, Allan PK, Gaultois MW, Shearing PR, Keen DA, Phillips AE, Dove MT, Scott SA, Dennis JS and Grey CP (2016). In situ studies of materials for high temperature CO2 capture and storage. Faraday Discuss  vol. 192, 217-240. 10.1039/c6fd00047a

Gao M, Misquitta AJ, Rimmer LHN and Dove MT (2016). Molecular dynamics simulation study of various zeolitic imidazolate framework structures. Dalton Trans  vol. 45, (10) 4289-4302. 10.1039/c5dt03508b

Duncan HD, Dove MT, Keen DA and Phillips AE (2016). Local structure of the metal?organic perovskite dimethylammonium manganese( ii ) formate. Dalton Trans.  vol. 45, (10) 4380-4391. 10.1039/C5DT03687A

2015

Rimmer LHN and Dove MT (2015). Simulation study of negative thermal expansion in yttrium tungstate Y2W3O12. J Phys Condens Matter  vol. 27, (18) 10.1088/0953-8984/27/18/185401

Yang C, Brazhkin VV, Dove MT and Trachenko K (2015). Frenkel line and solubility maximum in supercritical fluids. American Physical Society  Physical Review E - Statistical, Nonlinear, and Soft Matter Physics  vol. 91, (1) 10.1103/PhysRevE.91.012112

Yang C, Brazhkin VV, Dove MT and Trachenko K (2015). Frenkel line and solubility maximum in supercritical fluids. Phys Rev E Stat Nonlin Soft Matter Phys  vol. 91, (1) 10.1103/PhysRevE.91.012112

2014

Rimmer LHN, Dove MT, Goodwin AL and Palmer DC (2014). Acoustic phonons and negative thermal expansion in MOF-5. Phys Chem Chem Phys  vol. 16, (39) 21144-21152. 10.1039/c4cp01701c

Palin EJ, Dove MT, Redfern SAT, Ortega-Castro J, Ignacio Sainz-Diaz C and Hernandez-Laguna A (2014). Computer Simulations of Cations Order-Disorder in 2:1 Dioctahedral Phyllosilicates Using Cation-Exchange Potentials and Monte Carlo Methods. International Journal of Quantum Chemistry  vol. 114, (19) 1257-1286. 10.1002/qua.24703

Fang H, Dove MT and Refson K (2014). Ag-Ag dispersive interaction and physical properties of Ag3Co(CN)(6). Physical Review B  vol. 90, (5) 10.1103/PhysRevB.90.054302

Rimmer LHN, Dove MT, Winkler B, Wilson DJ, Refson K and Goodwin AL (2014). Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O. Physical Review B  vol. 89, (21) 10.1103/PhysRevB.89.214115

Fang H, Dove MT and Phillips AE (2014). Common origin of negative thermal expansion and other exotic properties in ceramic and hybrid materials. Physical Review B  vol. 89, (21) 10.1103/PhysRevB.89.214103

Fang H and Dove MT (2014). A phenomenological expression to describe the temperature dependence of pressure-induced softening in negative thermal expansion materials. J Phys Condens Matter  vol. 26, (11) 10.1088/0953-8984/26/11/115402

Chumakov AI, Monaco G, Fontana A, Bosak A, Hermann RP, Bessas D, Wehinger B, Crichton WA, Krisch M, Rüffer R, Baldi G, Carini G, Carini G, D'Angelo G, Gilioli E, Tripodo G, Zanatta M, Winkler B, Milman V and Refson K (2014). Role of disorder in the thermodynamics and atomic dynamics of glasses. Phys Rev Lett  vol. 112, (2) 10.1103/PhysRevLett.112.025502

Yang C, Zarkadoula E, Dove MT, Todorov IT, Geisler T, Brazhkin VV and Trachenko K (2014). Solid-state diffusion in amorphous zirconolite. Journal of Applied Physics  vol. 116, (18) 10.1063/1.4901326

2013

Dove MT and Rigg G (2013). RMCgui: a new interface for the workflow associated with running Reverse Monte Carlo simulations. J Phys Condens Matter  vol. 25, (45) 10.1088/0953-8984/25/45/454222

Funnell NP, Dove MT, Goodwin AL, Parsons S and Tucker MG (2013). Local structure correlations in plastic cyclohexane--a reverse Monte Carlo study. J Phys Condens Matter  vol. 25, (45) 10.1088/0953-8984/25/45/454204

Fang H, Phillips AE, Dove MT, Tucker MG and Goodwin AL (2013). Temperature-dependent pressure-induced softening in Zn(CN)(2). Physical Review B  vol. 88, (14) 10.1103/PhysRevB.88.144103

Beake EOR, Dove MT, Phillips AE, Keen DA, Tucker MG, Goodwin AL, Bennett TD and Cheetham AK (2013). Flexibility of zeolitic imidazolate framework structures studied by neutron total scattering and the reverse Monte Carlo method. J Phys Condens Matter  vol. 25, (39) 10.1088/0953-8984/25/39/395403

Fang H, Dove MT, Rimmer LHN and Misquitta AJ (2013). Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$. Physical Review B  vol. 88, 104306-104306. 10.1103/PhysRevB.88.104306

Fang H and Dove MT (2013). Pressure-induced softening as a common feature of framework structures with negative thermal expansion. Physical Review B  vol. 87, (21) 10.1103/PhysRevB.87.214109

Zarkadoula E, Daraszewicz SL, Duffy DM, Seaton MA, Todorov IT, Nordlund K, Dove MT and Trachenko K (2013). The nature of high-energy radiation damage in iron. J Phys Condens Matter  vol. 25, (12) 10.1088/0953-8984/25/12/125402

Yang X, Dove MT, Bruin RP, Walkingshaw A, Sinclair R, Wilson DJ and Murray-Rust P (2013). An e-Science data infrastructure for simulations within Grid computing environment: methods, approaches and practice. Concurrency and Computation-Practice & Experience  vol. 25, (3) 385-409. 10.1002/cpe.2849

Chappell HF, Dove MT, Trachenko K, McKnight REA, Carpenter MA and Redfern SAT (2013). Structural changes in zirconolite under ?-decay. J Phys Condens Matter  vol. 25, (5) 10.1088/0953-8984/25/5/055401

2012

Trachenko K, Zarkadoula E, Todorov IT, Dove MT, Dunstan DJ and Nordlund K (2012). Modeling high-energy radiation damage in nuclear and fusion applications. Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions With Materials and Atoms  vol. 277, 6-13. 10.1016/j.nimb.2011.12.058

2011

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

Keen DA, Goodwin AL, Tucker MG, Hriljac JA, Bennett TD, Dove MT, Kleppe AK, Jephcoat AP and Brunelli M (2011). Diffraction study of pressure-amorphized ZrW2O8 using in situ and recovered samples. Phys Rev B  vol. 83, (6) 10.1103/PhysRevB.83.064109

Chiang GT, White TOH, Dove MT, Bovolo CI and Ewen J (2011). Geo-visualization Fortran library. Comput Geosci-Uk  vol. 37, (1) 65-74. 10.1016/j.cageo.2010.04.012

2010

Keen DA, Dove MT, Evans JSO, Goodwin AL, Peters L and Tucker MG (2010). The hydrogen-bonding transition and isotope-dependent negative thermal expansion in H3Co(CN)(6). J Phys-Condens Mat  vol. 22, (40) 10.1088/0953-8984/22/40/404202

Yang XY, Bruin RP, Dove MT, Walkingshaw A, Mortimer-Jones TV, Sinclair R, Wilson DJ, Milman V and Donovan T (2010). A Service-Oriented Framework for Running Quantum Mechanical Simulations of Material Properties in a Grid Environment. Ieee T Syst Man Cy C  vol. 40, (4) 485-490. 10.1109/TSMCC.2010.2040826

Goodwin AL, Michel FM, Phillips BL, Keen DA, Dove MT and Reeder RJ (2010). Nanoporous Structure and Medium-Range Order in Synthetic Amorphous Calcium Carbonate. Chem Mater  vol. 22, (10) 3197-3205. 10.1021/cm100294d

Yang XY, Bruin RP and Dove MT (2010). Developing an End-to-End Scientific Workflow A Case Study Using a Comprehensive Workflow Platform in e-Science. Comput Sci Eng  vol. 12, (3) 52-61.

Cope ER and Dove MT (2010). Evaluation of domain models for ?-cristobalite from the pair distribution function. J Phys Condens Matter  vol. 22, (12) 10.1088/0953-8984/22/12/125401

Cliffe MJ, Dove MT, Drabold DA and Goodwin AL (2010). Structure determination of disordered materials from diffraction data. Phys Rev Lett  vol. 104, (12) 10.1103/PhysRevLett.104.125501

Bennett TD, Goodwin AL, Dove MT, Keen DA, Tucker MG, Barney ER, Soper AK, Bithell EG, Tan J-C and Cheetham AK (2010). Structure and properties of an amorphous metal-organic framework. Phys Rev Lett  vol. 104, (11) 10.1103/PhysRevLett.104.115503

Ortega-Castro J, Hernandez-Haro N, Dove MT, Hernandez-Laguna A and Sainz-Diaz CI (2010). Density 7 functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates. Am Mineral  vol. 95, (2-3) 209-220. 10.2138/am.2010.3273

Yang XY, Dove M and Bruin R (2010). User-centered Design Practice for Grid-enabled Simulation in e-Science. New Generat Comput  vol. 28, (2) 147-159. 10.1007/s00354-008-0082-4

2009

Goodwin AL, Dove MT, Chippindale AM, Hibble SJ, Pohl AH and Hannon AC (2009). Aperiodicity, structure, and dynamics in Ni(CN)(2). Phys Rev B  vol. 80, (5) 10.1103/PhysRevB.80.054101

Tang YZ, Chappell HF, Dove MT, Reeder RJ and Lee YJ (2009). Zinc incorporation into hydroxylapatite. Biomaterials  vol. 30, (15) 2864-2872. 10.1016/j.biomaterials.2009.01.043

Walker AM, Bruin RP, Dove MT, White TOH, Kleese van Dam K and Tyer RP (2009). Integrating computing, data and collaboration grids: the RMCS tool. Philos Trans a Math Phys Eng Sci  vol. 367, (1890) 1047-1050. 10.1098/rsta.2008.0159

White TOH, Bruin RP, Chiang G-T, Dove MT, Tyer RP and Walker AM (2009). Lessons in scientific data interoperability: XML and the eMinerals project. Philos Trans a Math Phys Eng Sci  vol. 367, (1890) 1041-1046. 10.1098/rsta.2008.0175

Frame I, Austen KF, Calleja M, Dove MT, White TOH and Wilson DJ (2009). New tools to support collaboration and virtual organizations. Philos Trans a Math Phys Eng Sci  vol. 367, (1890) 1051-1056. 10.1098/rsta.2008.0193

2008

Trachenko K, Brazhkin VV, Ferlat G, Dove MT and Artacho E (2008). First-principles calculations of structural changes in B2O3 glass under pressure. Phys Rev B  vol. 78, (17) 10.1103/PhysRevB.78.172102

Walker AM, Tyer RP, Bruin RP and Dove MT (2008). The compressibility and high pressure structure of diopside from first principles simulation. Phys Chem Miner  vol. 35, (7) 359-366. 10.1007/s00269-008-0229-3

Goodwin AL, Keen DA, Tucker MG, Dove MT, Peters L and Evans JSO (2008). Argentophilicity-dependent colossal thermal expansion in extended prussian blue analogues. J Am Chem Soc  vol. 130, (30) 9660-9661. 10.1021/ja803623u

Calleja M, Goodwin AL and Dove MT (2008). Origin of the colossal positive and negative thermal expansion in Ag-3[Co(CN)(6)]: an ab initio density functional theory study. J Phys-Condens Mat  vol. 20, (25) 10.1088/0953-8984/20/25/255226

Conterio MJ, Goodwin AL, Tucker MG, Keen DA, Dove MT, Peters L and Evans JSO (2008). Local structure in Ag-3[Co(CN)(6)]: colossal thermal expansion, rigid unit modes and argentophilic interactions. J Phys-Condens Mat  vol. 20, (25) 10.1088/0953-8984/20/25/255225

Goodwin AL, Calleja M, Conterio MJ, Dove MT, Evans JSO, Keen DA, Peters L and Tucker MG (2008). Colossal positive and negative thermal expansion in the framework material Ag3[Co(CN)6]. Science  vol. 319, (5864) 794-797. 10.1126/science.1151442

Austen KF, White TOH, Marmier A, Parker SC, Artacho E and Dove MT (2008). Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface. J Phys-Condens Mat  vol. 20, (3) 10.1088/0953-8984/20/03/035215

2007

Goodwin AL, Redfern SAT, Dove MT, Keen DA and Tucker MG (2007). Ferroelectric nanoscale domains and the 905 K phase transition in SrSnO3: A neutron total-scattering study. Phys Rev B  vol. 76, (17) 10.1103/PhysRevB.76.174114

Hui Q, Dove MT, Tucker MG, Redfern SAT and Keen DA (2007). Neutron total scattering and reverse Monte Carlo study of cation ordering in Ca(x)Sr(1-x)TiO(3). J Phys Condens Matter  vol. 19, (33) 10.1088/0953-8984/19/33/335214

Dove MT, Pryde AKA, Heine V and Hammonds KD (2007). Exotic distributions of rigid unit modes in the reciprocal spaces of framework aluminosilicates. J Phys-Condens Mat  vol. 19, (27) 10.1088/0953-8984/19/27/275209

Bismayer U, Dove MT, Artacho E, Scott JF and Redfern SAT (2007). Special issue in honour of the 60th birthday of Professor Ekhard Salje FRS. J Phys-Condens Mat  vol. 19, (27) 10.1088/0953-8984/19/270301

Walker AM, Sullivan LA, Trachenko K, Bruin RP, White TOH, Dove MT, Tyer RP, Todorov IT and Wells SA (2007). The origin of the compressibility anomaly in amorphous silica: a molecular dynamics study. J Phys-Condens Mat  vol. 19, (27) 10.1088/0953-8984/19/27/275210

Trachenko K, Brazhkin VV, Tsiok OB, Dove MT and Salje EKH (2007). Logarithmic relaxation in radiation-amorphized zircon. Phys Rev B  vol. 76, (1) 10.1103/PhysRevB.76.012103

Keen DA, Goodwin AL, Tucker MG, Dove MT, Evans JSO, Crichton WA and Brunelli M (2007). Structural description of pressure-induced amorphization in ZrW2O8. Phys Rev Lett  vol. 98, (22) 10.1103/PhysRevLett.98.225501

Cope ER and Dove MT (2007). Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program. J Appl Crystallogr  vol. 40, 589-594. 10.1107/S0021889807016032

Trachenko K, Brazhkin VV, Tsiok OB, Dove MT and Salje EKH (2007). Pressure-induced structural transformation in radiation-amorphized zircon. Phys Rev Lett  vol. 98, (13) 10.1103/PhysRevLett.98.135502

Goodwin AL, Dove MT, Tucker MG and Keen DA (2007). MnO spin-wave dispersion curves from neutron powder diffraction. Phys Rev B  vol. 75, (7) 10.1103/PhysRevB.75.075423

2006

Hernandez-Laguna A, Escamilla-Roa E, Timon V, Dove MT and Sainz-Diaz CI (2006). DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2 : 1 phyllosilicates. Phys Chem Miner  vol. 33, (10) 655-666. 10.1007/s00269-006-0120-z

Dove MT, Sullivan LA, Walker AM, Bruin RP, White TOH, Trachenko K, Murray-Rust P, Todorov IT, Tyer RP, Couch PA, van Dam KK and Smith W (2006). Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project. Mol Simulat  vol. 32, (12-13) 945-952. 10.1080/08927020600883293

Trachenko K, Dove MT, Artacho E, Todorov IT and Smith W (2006). Atomistic simulations of resistance to amorphization by radiation damage. Phys Rev B  vol. 73, (17) 10.1103/PhysRevB.73.174207

Todorov IT, Purton JA, Allan NL and Dove MT (2006). Simulation of radiation damage in gadolinium pyrochlores. J Phys-Condens Mat  vol. 18, (7) 2217-2234. 10.1088/0953-8984/18/7/010

Goodwin AL, Tucker MG, Dove MT and Keen DA (2006). Magnetic structure of MnO at 10 K from total neutron scattering data. Phys Rev Lett  vol. 96, (4) 10.1103/PhysRevLett.96.047209

Goodwin AL, Tucker MG, Dove MT and Keen DA (2006). Magnetic Structure of MnO at 10 K from Total Neutron Scattering Data. Physical Review Letters  vol. 96, (4) 10.1103/PhysRevLett.96.047209

Sutton SR, Caffee MW and Dove MT (2006). Synchrotron radiation, neutron, and mass spectrometry techniques at user facilities. Elements  vol. 2, (1) 15-21. 10.2113/gselements.2.1.15

Goodwin AL, Wells SA and Dove MT (2006). Cation substitution and strain screening in framework structures: The role of rigid unit modes. Chem Geol  vol. 225, (3-4) 213-221. 10.1016/j.chemgeo.2005.08.015

Todorov IT, Smith W, Trachenko K and Dove MT (2006). DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism. J Mater Chem  vol. 16, (20) 1911-1918. 10.1039/b517931a

2005

Tucker MG, Goodwin AL, Dove MT, Keen DA, Wells SA and Evans JSO (2005). Negative thermal expansion in ZrW2O8: mechanisms, rigid unit modes, and neutron total scattering. Phys Rev Lett  vol. 95, (25) 10.1103/PhysRevLett.95.255501

Goodwin AL, Tucker MG, Cope ER, Dove MT and Keen DA (2005). Model-independent extraction of dynamical information from powder diffraction data. Phys Rev B  vol. 72, (21) 10.1103/PhysRevB.72.214304

Bruin RP, Dove MT, Calleja M and Tucker AG (2005). Building and managing the eMinerals clusters: A case study in grid-enabled cluster operation. Comput Sci Eng  vol. 7, (6) 30-37. 10.1109/MCSE.2005.116

Dove MT, Swainson IP, Powell BM and Tennant DC (2005). Neutron powder diffraction study of the orientational order-disorder phase transition in calcite, CaCO3. Phys Chem Miner  vol. 32, (7) 493-503. 10.1007/s00269-005-0026-1

Stone HJ, Tucker MG, Meducin FM, Dove MT, Redfern SAT, Le Godec Y and Marshall WG (2005). Temperature measurement in a Paris-Edinburgh cell by neutron resonance spectroscopy. J Appl Phys  vol. 98, (6) 10.1063/1.2060934

Stone HJ, Tucker MG, Le Godec Y, Meducin FM, Cope ER, Hayward SA, Ferlat GPJ, Marshall WG, Manolopoulos S, Redfern SAT and Dove MT (2005). Remote determination of sample temperature by neutron resonance spectroscopy. Nucl Instrum Meth A  vol. 547, (2-3) 601-615. 10.1016/j.nima.2005.03.140

Trachenko K, Pruneda JM, Artacho E and Dove MT (2005). How the nature of the chemical bond governs resistance to amorphization by radiation damage. Phys Rev B  vol. 71, (18) 10.1103/PhysRevB.71.184104

Trachenko K, Dove MT, Salje EKH, Todorov I, Smith W, Pruneda M and Artacho E (2005). Radiation damage in the bulk and at the surface. Mol Simulat  vol. 31, (5) 355-359. 10.1080/08927020500066825

Du Z, de Leeuw NH, Grau-Crespo R, Wilson PB, Brodholt JP, Calleja M and Dove MT (2005). 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. Mol Simulat  vol. 31, (5) 339-347. 10.1080/08927020500067013

Dove MT, Calleja M, Bruin R, Wakelin J, Tucker MG, Lewais GJ, Hasan SM, Alexandrov VN, Keegan M, Ballard S, Tyer RP, Todorov I, Wilson PB, Alfredsson M, Price GD, Chapman C, Emmerich W, Wells SA, Marmier A and Parker SC (2005). The eMinerals collaboratory: tools and experience. Mol Simulat  vol. 31, (5) 329-337. 10.1080/08927020500066163

Chapman C, Wakelin J, Artacho E, Dove MT, Calleja M, Bruin R and Emmerich W (2005). Workflow issues in atomistic simulations. Mol Simulat  vol. 31, (5) 323-328. 10.1080/08927020500065223

Calleja M, Bruin R, Tucker MG, Dove MT, Tyer R, Blanshard L, van Dam KK, Allan RJ, Chapmans C, Emmerich W, Wilson P, Brodholt J, Thandavan A and Alexandrov VN (2005). Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid. Mol Simulat  vol. 31, (5) 303-313. 10.1080/089270205000067195

Dove MT and de Leeuw NH (2005). Grid computing and molecular simulations: the vision of the eMinerals project. Mol Simulat  vol. 31, (5) 297-301. 10.1080/089270205000065801

Pruneda JM, le Polles L, Farnan I, Trachenko K, Dove MT and Artacho E (2005). Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO4. Mol Simulat  vol. 31, (5) 349-354. 10.1080/08927020500066916

Palin EJ, Dove MT, Welch MD and Redfern SAT (2005). Computational investigation of Al/Si and Al/Mg ordering in aluminous tremolite amphiboles. Mineral Mag  vol. 69, (1) 1-20. 10.1180/0026461056910232

2004

Trachenko K, Pruneda M, Artacho E and Dove MT (2004). Radiation damage effects in the perovskite CaTiO3 and resistance of materials to amorphization. Phys Rev B  vol. 70, (13) 10.1103/PhysRevB.70.134112

Trachenko K and Dove MT (2004). Local events and stretched-exponential relaxation in glasses. Phys Rev B  vol. 70, (13) 10.1103/PhysRevB.70.132202

Trachenko K, Dove MT, Brazhkin V and El'kin FS (2004). Network rigidity and properties of SiO2 and GeO2 glasses under pressure. Phys Rev Lett  vol. 93, (13) 10.1103/PhysRevLett.93.135502

Richards K, Bithell M, Dove M and Hodge R (2004). Discrete-element modelling: methods and applications in the environmental sciences. Philos Trans a Math Phys Eng Sci  vol. 362, (1822) 1797-1816. 10.1098/rsta.2004.1429

Goodwin AL, Tucker MG, Dove MT and Keen DA (2004). Phonons from powder diffraction: a quantitative model-independent evaluation. Phys Rev Lett  vol. 93, (7) 10.1103/PhysRevLett.93.075502

Wells S, Dove M and Tucker M (2004). Reverse Monte Carlo with geometric analysis - RMC+GA. J Appl Crystallogr  vol. 37, 536-544. 10.1107/S0021889804008957

Trachenko K, Dove MT, Geisler T, Todorov I and Smith B (2004). Radiation damage effects and percolation theory. J Phys-Condens Mat  vol. 16, (27) S2623-S2627. 10.1088/0953-8984/16/27/002

Meducin F, Redfern SAT, Le Godec Y, Stone HJ, Tucker MG, Dove MT and Marshall WG (2004). Study of cation order-disorder in MgAl2O4 spinel by in situ neutron diffraction up 1600 K and 3.2 GPa. Am Mineral  vol. 89, (7) 981-986.

Sainz-Diaz CI, Palin EJ, Hernandez-Laguna A and Dove MT (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. Clay Clay Miner  vol. 52, (3) 357-374. 10.1346/CCMN.2004.0520311

Craig MS, Warren MC, Dove MT, Gale JD, Sanchez-Portal D, Ordejon P, Soler JM and Artacho E (2004). Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling. Phys Chem Miner  vol. 31, (1) 12-21. 10.1007/s00269-002-0268-0

Palin EJ and Dove MT (2004). Investigation of Al/Si ordering in tetrahedral phyllosilicate sheets by Monte Carlo simulation. Am Mineral  vol. 89, (1) 176-184.

Palin EJ, Dove MT, Hernandez-Laguna A and Sainz-Diaz CI (2004). A computational investigation of the Al/Fe/Mg order-disorder behavior in the dioctahedral sheet of phyllosilicates. Am Mineral  vol. 89, (1) 164-175.

2003

Trachenko K, Dove MT, Brazhkin VV and Phillips JC (2003). Rigidity and logarithmic relaxation in network glasses. J Phys-Condens Mat  vol. 15, (49) L743-L748. 10.1088/0953-8984/15/49/L02

Trachenko K, Dove MT and Salje EKH (2003). Reply to comment on 'large swelling and percolation in irradiated zircon'. J Phys-Condens Mat  vol. 15, (37) 6457-6471. 10.1088/0953-8984/15/37/N02

Geisler T, Trachenko K, Rios S, Dove MT and Salje EKH (2003). Impact of self-irradiation damage on the aqueous durability of zircon (ZrSiO4): implications for its suitability as a nuclear waste form. J Phys-Condens Mat  vol. 15, (37) L597-L605. 10.1088/0953-8984/15/37/L07

Archer TD, Birse SEA, Dove MT, Redfern SAT, Gale JD and Cygan RT (2003). An interatomic potential model for carbonates allowing for polarization effects. Phys Chem Miner  vol. 30, (7) 416-424. 10.1007/s00269-002-0269-z

Sainz-Diaz CI, Palin EJ, Dove MT and Hernandez-Laguna A (2003). Monte Carlo simulations of ordering of Al, Fe, and Mg cations in the octahedral sheet of smectites and illites. Am Mineral  vol. 88, (7) 1033-1045.

Sainz-Diaz CI, Palin EJ, Hernandez-Laguna A and Dove MT (2003). Octahedral cation ordering of illite and smectite. Theoretical exchange potential determination and Monte Carlo simulations. Phys Chem Miner  vol. 30, (6) 382-392. 10.1007/s00269-003-0324-4

Swainson IP, Dove MT and Palmer DC (2003). Infrared and Raman spectroscopy studies of the alpha-beta phase transition in cristobalite. Phys Chem Miner  vol. 30, (6) 353-365. 10.1007/s00269-003-0320-8

Trachenko K and Dove MT (2003). Intermediate state in pressurized silica glass: Reversibility window analogue. Phys Rev B  vol. 67, (21) 10.1103/PhysRevB.67.212203

Palin EJ, Dove MT, Redfern SAT, Sainz-Diaz CI and Lee WT (2003). Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite. Phys Chem Miner  vol. 30, (5) 293-304. 10.1007/s00269-003-0305-7

Calleja M, Dove MT and Salje EKH (2003). Trapping of oxygen vacancies on twin walls of CaTiO3: a computer simulation study. J Phys-Condens Mat  vol. 15, (14) 2301-2307. 10.1088/0953-8984/15/14/305

Trachenko K and Dove MT (2003). Compressibility, kinetics, and phase transition in pressurized amorphous silica. Phys Rev B  vol. 67, (6) 10.1103/PhysRevB.67.064107

Trachenko K, Dove MT and Salje EKH (2003). Large swelling and percolation in irradiated zircon. J Phys-Condens Mat  vol. 15, (2) L1-L7. 10.1088/0953-8984/15/2/101

2002

Haines J, Cambon O, Keen DA, Tucker MG and Dove MT (2002). Structural disorder and loss of piezoelectric properties in alpha-quartz at high temperature. Appl Phys Lett  vol. 81, (16) 2968-2970. 10.1063/1.1515363

Trachenko K and Dove MT (2002). Densification of silica glass under pressure. J Phys-Condens Mat  vol. 14, (32) 7449-7459. 10.1088/0953-8984/14/32/304

Wells SA, Dove MT, Tucker MG and Trachenko K (2002). Real-space rigid-unit-mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica. J Phys-Condens Mat  vol. 14, (18) 4645-4657. 10.1088/0953-8984/14/18/302

Wells SA, Dove MT and Tucker MG (2002). Finding best-fit polyhedral rotations with geometric algebra. J Phys-Condens Mat  vol. 14, (17) 4567-4584. 10.1088/0953-8984/14/17/327

Trachenko K, Dove MT and Salje EKH (2002). Structural changes in zircon under alpha-decay irradiation (vol B 65, art no 180102, 2002). Phys Rev B  vol. 65, (18) 10.1103/PhysRevB.65.189902

Trachenko K, Dove MT and Salje EKH (2002). Structural changes in zircon under alpha-decay irradiation. Phys Rev B  vol. 65, (18) 10.1103/PhysRevB.65.180102

Dove MT, Tucker MG and Keen DA (2002). Neutron total scattering method: simultaneous determination of long-range and short-range order in disordered materials. Eur J Mineral  vol. 14, (2) 331-348. 10.1127/0935-1221/2002/0014-0331

Trachenko K, Dove MT and Heine V (2002). Origin of the T1+alpha dependence of the heat capacity of glasses at low temperature. Phys Rev B  vol. 65, (9) 10.1103/PhysRevB.65.092201

Dove MT (2002). An introduction to the use of neutron scattering methods in mineral sciences. Eur J Mineral  vol. 14, (2) 203-224. 10.1127/0935-1221/2002/0014-0203

Trachenko K and Dove MT (2002). Floppy modes in silica glass under pressure. J Phys-Condens Mat  vol. 14, (6) 1143-1152. 10.1088/0953-8984/14/6/303

2001

Tucker MG, Dove MT and Keen DA (2001). MCGRtof: Monte Carlo G(r) with resolution corrections for time-of-flight neutron diffractometers. J Appl Crystallogr  vol. 34, 780-782. 10.1107/S0021889801015345

Le Godec Y, Dove MT, Francis DJ, Kohn SC, Marshall WG, Pawley AR, Price GD, Redfern SAT, Rhodes N, Ross NL, Schofield PF, Schooneveld E, Syfosse G, Tucker MG and Welch MD (2001). Neutron diffraction at simultaneous high temperatures and pressures, with measurement of temperature by neutron radiography. Mineral Mag  vol. 65, (6) 737-748. 10.1180/0026461016560005

Calleja M, Dove MT and Salje EKH (2001). Anisotropic ionic transport in quartz: the effect of twin boundaries. J Phys-Condens Mat  vol. 13, (42) 9445-9454. 10.1088/0953-8984/13/42/305

Tucker MG, Dove MT and Keen DA (2001). Application of the reverse Monte Carlo method to crystalline materials. J Appl Crystallogr  vol. 34, 630-638. 10.1107/S002188980100930X

Palin EJ, Dove MT, Redfern SAT, Bosenick A, Sainz-Diaz CI and Warren MC (2001). Computational study of tetrahedral Al-Si ordering in muscovite. Phys Chem Miner  vol. 28, (8) 534-544. 10.1007/s002690100184

Tucker MG, Keen DA and Dove MT (2001). A detailed structural characterization of quartz on heating through the alpha-beta phase transition. Mineral Mag  vol. 65, (4) 489-507. 10.1180/002646101750377524

Sainz-Diaz CI, Hernandez-Laguna A and Dove MT (2001). Theoretical modelling of cis-vacant and trans-vacant configurations in the octahedral sheet of illites and smectites. Phys Chem Miner  vol. 28, (5) 322-331. 10.1007/s002690100156

Warren MC, Dove MT, Myers ER, Bosenick A, Palin EJ, Sainz-Diaz CI, Guiton BS and Redfern SAT (2001). Monte Carlo methods for the study of cation ordering in minerals. Mineral Mag  vol. 65, (2) 221-248. 10.1180/002646101550235

Bosenick A, Dove MT, Myers ER, Palin EJ, Sainz-Diaz CI, Guiton BS, Warren MC, Craig MS and Redfern SAT (2001). Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions. Mineral Mag  vol. 65, (2) 193-219. 10.1180/002646101550226

Meyer HW, Marion S, Sondergeld P, Carpenter MA, Knight KS, Redfern SAT and Dove MT (2001). Displacive components of the low-temperature phase transitions in lawsonite. Am Mineral  vol. 86, (4) 566-577.

Bosenick A, Dove MT, Heine V and Geiger CA (2001). Scaling of thermodynamic mixing properties in garnet solid solutions. Phys Chem Miner  vol. 28, (3) 177-187. 10.1007/s002690000141

Trachenko KO, Dove MT and Salje EKH (2001). Atomistic modelling of radiation damage in zircon. J Phys-Condens Mat  vol. 13, (9) 1947-1959. 10.1088/0953-8984/13/9/317

Sainz-Diaz CI, Hernandez-Laguna A and Dove MT (2001). Modeling of dioctahedral 2 : 1 phyllosilicates by means of transferable empirical potentials. Phys Chem Miner  vol. 28, (2) 130-141. 10.1007/s002690000139

Tucker MG, Squires MP, Dove MT and Keen DA (2001). Dynamic structural disorder in cristobalite: neutron total scattering measurement and reverse Monte Carlo modelling. J Phys-Condens Mat  vol. 13, (3) 403-423. 10.1088/0953-8984/13/3/304

Le Godec Y, Dove MT, Redfern SAT, Tucker MG, Marshall WG, Syfosse G and Besson JM (2001). A new high P-T cell for neutron diffraction up to 7 GPa and 2000 K with measurement of temperature by neutron radiography. High Pressure Res  vol. 21, (5) 263-280. 10.1080/08957950108201027

2000

Tucker MG, Dove MT and Keen DA (2000). Simultaneous analysis of changes in long-range and short-range structural order at the displacive phase transition in quartz. J Phys-Condens Mat  vol. 12, (48) L723-L730. 10.1088/0953-8984/12/48/101

Lee WT, Dove MT and Salje EKH (2000). Surface relaxations in hydroxyapatite. J Phys-Condens Mat  vol. 12, (48) 9829-9841. 10.1088/0953-8984/12/48/302

Withers RL, Tabira Y, Valgoma JA, Aroyo M and Dove MT (2000). The inherent displacive flexibility of the hexacelsian tetrahedral framework and its relationship to polymorphism in Ba-hexacelsian. Phys Chem Miner  vol. 27, (10) 747-756. 10.1007/s002690000112

Trachenko KO, Dove MT, Harris MJ and Heine V (2000). Dynamics of silica glass: two-level tunnelling states and low-energy floppy modes. J Phys-Condens Mat  vol. 12, (37) 8041-8064. 10.1088/0953-8984/12/37/304

Tucker MG, Dove MT and Keen DA (2000). Direct measurement of the thermal expansion of the Si-O bond by neutron total scattering. J Phys-Condens Mat  vol. 12, (26) L425-L430. 10.1088/0953-8984/12/26/101

Dove MT, Craig MS, Keen DA, Marshall WG, Redfern SAT, Trachenko KO and Tucker MG (2000). Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2. Mineral Mag  vol. 64, (3) 569-576. 10.1180/002646100549436

Keen DA and Dove MT (2000). Total scattering studies of silica polymorphs: similarities in glass and disordered crystalline local structure. Mineral Mag  vol. 64, (3) 447-457. 10.1180/002646100549517

Harris MJ, Dove MT and Parker JM (2000). Floppy modes and the Boson peak in crystalline and amorphous silicates: an inelastic neutron scattering study. Mineral Mag  vol. 64, (3) 435-440. 10.1180/002646100549490

Farnan I and Dove MT (2000). Structure and dynamics of silicate glasses and melts. Mineral Mag  vol. 64, (3) 373-376. 10.1180/002646100549355

Bosenick A, Dove MT and Geiger CA (2000). Simulation studies on the pyrope-grossular garnet solid solution. Phys Chem Miner  vol. 27, (6) 398-418. 10.1007/s002690000088

Trachenko K, Dove MT and Salje E (2000). Modelling the percolation-type transition in radiation damage. J Appl Phys  vol. 87, (11) 7702-7707. 10.1063/1.373444

Dove MT, Hammonds KD, Harris MJ, Heine V, Keen DA, Pryde AKA, Trachenko K and Warren MC (2000). Amorphous silica from the Rigid Unit Mode approach. Mineral Mag  vol. 64, (3) 377-388. 10.1180/002646100549454

Warren MC, Dove MT and Redfern SAT (2000). Disordering of MgAl2O4 spinel from first principles. Mineral Mag  vol. 64, (2) 311-317. 10.1180/002646100549210

Dove MT, Pryde AKA and Keen DA (2000). Phase transitions in tridymite studied using 'Rigid Unit Mode' theory, Reverse Monte Carlo methods and molecular dynamics simulations. Mineral Mag  vol. 64, (2) 267-283. 10.1180/002646100549175

Hayward SA, Pryde AKA, de Dombal RF, Carpenter MA and Dove MT (2000). Rigid Unit Modes in disordered nepheline: a study of a displacive incommensurate phase transition. Phys Chem Miner  vol. 27, (4) 285-290. 10.1007/s002690050257

Warren MC, Dove MT and Redfern SAT (2000). Ab initio simulations of cation ordering in oxides: application to spinel. J Phys-Condens Mat  vol. 12, (4) L43-L48. 10.1088/0953-8984/12/4/101

Dove MT, Bosenick A, Myers ER, Warren MC and Redfern SAT (2000). Modelling in relation to cation ordering. Phase Transit  vol. 71, (3) 205-226. 10.1080/01411590008229652

Dove MT, Trachenko KO, Tucker MG and Keen DA (2000). Rigid unit modes in framework structures: Theory, experiment and applications. Rev Mineral Geochem  vol. 39, 1-33. 10.2138/rmg.2000.39.01

1999

Keen DA and Dove MT (1999). Local structures of amorphous and crystalline phases of silica, SiO2, by neutron total scattering. J Phys-Condens Mat  vol. 11, (47) 9263-9273. 10.1088/0953-8984/11/47/311

Lee WT, Salje EKH and Dove MT (1999). Effect of surface relaxations on the equilibrium growth morphology of crystals: platelet formation. J Phys-Condens Mat  vol. 11, (38) 7385-7410. 10.1088/0953-8984/11/38/316

Heine V, Welche PRL and Dove MT (1999). Geometrical origin and theory of negative thermal expansion in framework structures. J Am Ceram Soc  vol. 82, (7) 1793-1802. 10.1111/j.1151-2916.1999.tb02001.x

Gambhir M, Dove MT and Heine V (1999). Rigid unit modes and dynamic disorder: SiO2 cristobalite and quartz. Phys Chem Miner  vol. 26, (6) 484-495. 10.1007/s002690050211

Harrison RJ, Dove MT, Knight KS and Putnis A (1999). In-situ neutron diffraction study of non-convergent cation ordering in the (Fe3O4)(1-x)(MgAl2O4)(x) spinel solid solution. Am Mineral  vol. 84, (4) 555-563.

Dove MT, Gambhir M and Heine V (1999). Anatomy of a structural phase transition: theoretical analysis of the displacive phase transition in quartz and other silicates. Phys Chem Miner  vol. 26, (4) 344-353. 10.1007/s002690050194

Salje EKH, Dove MT, Tsatskis I, Locherer K and Chrosch J (1999). Fluctuations and some strain related interaction mechanisms in structural phase transitions. Phase Transit  vol. 67, (4) 539-+. 10.1080/01411599908224496

1998

Pryde AKA and Dove MT (1998). On the sequence of phase transitions in tridymite. Phys Chem Miner  vol. 26, (2) 171-179. 10.1007/s002690050174

Welche PRL, Heine V and Dove MT (1998). Negative thermal expansion in beta-quartz. Phys Chem Miner  vol. 26, (1) 63-77. 10.1007/s002690050161

Trachenko K, Dove MT, Hammonds KD, Harris MJ and Heine V (1998). Low energy dynamics and tunneling states in silica glass. Phys Rev Lett  vol. 81, (16) 3431-3434. 10.1103/PhysRevLett.81.3431

Pryde AKA, Dove MT and Heine V (1998). Simulation studies of ZrW2O8 at high pressure. J Phys-Condens Mat  vol. 10, (38) 8417-8428. 10.1088/0953-8984/10/38/004

Harris MJ, Hagen ME, Dove MT and Swainson IP (1998). Inelastic neutron scattering, phonon softening, and the phase transition in sodium nitrate, NaNO3. J Phys-Condens Mat  vol. 10, (30) 6851-6861. 10.1088/0953-8984/10/30/022

Harris MJ, Dove MT, Swainson IP and Hagen ME (1998). Anomalous dynamical effects in calcite CaCO3. J Phys-Condens Mat  vol. 10, (25) L423-L429. 10.1088/0953-8984/10/25/002

Myers ER, Heine V and Dove MT (1998). Thermodynamics of Al/Al avoidance in the ordering of Al/Si tetrahedral framework structures. Phys Chem Miner  vol. 25, (6) 457-464. 10.1007/s002690050136

Hammonds KD, Bosenick A, Dove MT and Heine V (1998). Rigid unit modes in crystal structures with octahedrally coordinated atoms. Am Mineral  vol. 83, (5-6) 476-479.

Hammonds KD, Heine V and Dove MT (1998). Rigid-unit modes and the quantitative determination of the flexibility possessed by zeolite frameworks. J Phys Chem B  vol. 102, (10) 1759-1767. 10.1021/jp980006z

Carpenter MA, Salje EKH, Graeme-Barber A, Wruck B, Dove MT and Knight KS (1998). Calibration of excess thermodynamic properties and elastic constant variations associated with the alpha <->beta phase transition in quartz. Am Mineral  vol. 83, (1-2) 2-22.

1997

Salje EKH, Rehmann S, Pobell F, Morris D, Knight KS, Herrmannsdorfer T and Dove MT (1997). Crystal structure and paramagnetic behaviour of epsilon-WO3-x. J Phys-Condens Mat  vol. 9, (31) 6563-6577. 10.1088/0953-8984/9/31/010

Hammonds KD, Deng H, Heine V and Dove MT (1997). How floppy modes give rise to adsorption sites in zeolites. Phys Rev Lett  vol. 78, (19) 3701-3704. 10.1103/PhysRevLett.78.3701

Dove MT, Keen DA, Hannon AC and Swainson IP (1997). Direct measurement of the Si-O bond length and orientational disorder in the high-temperature phase of cristobalite. Phys Chem Miner  vol. 24, (4) 311-317. 10.1007/s002690050043

Payne SJ, Harris MJ, Hagen ME and Dove MT (1997). A neutron diffraction study of the order-disorder phase transition in sodium nitrate. J Phys-Condens Mat  vol. 9, (11) 2423-2432. 10.1088/0953-8984/9/11/010

Dove MT (1997). Theory of displacive phase transitions in minerals. Am Mineral  vol. 82, (3-4) 213-244.

Dove MT, Harris MJ, Hannon AC, Parker JM, Swainson IP and Gambhir M (1997). Floppy modes in crystalline and amorphous silicates. Phys Rev Lett  vol. 78, (6) 1070-1073. 10.1103/PhysRevLett.78.1070

Palmer DC, Dove MT, Ibberson RM and Powell BM (1997). Structural behavior, crystal chemistry, and phase transitions in substituted leucite: High-resolution neutron powder diffraction studies. Am Mineral  vol. 82, (1-2) 16-29.

Dove MT and Redfern SAT (1997). Lattice simulation studies of the ferroelastic phase transitions in (Na,K)AlSi3O8 and(Sr,Ca)Al2Si2O8 feldspar solid solutions. Am Mineral  vol. 82, (1-2) 8-15.

1996

Pryde AKA, Hammonds KD, Dove MT, Heine V, Gale JD and Warren MC (1996). Origin of the negative thermal expansion in ZrW2O8 and ZrV2O7. J Phys-Condens Mat  vol. 8, (50) 10973-10982. 10.1088/0953-8984/8/50/023

Harris MJ, Dove MT and Godfrey KW (1996). A single-crystal neutron scattering study of lattice melting in ferroelastic Na2CO3. J Phys-Condens Mat  vol. 8, (38) 7073-7084. 10.1088/0953-8984/8/38/012

Hammonds KD, Dove MT, Giddy AP, Heine V and Winkler B (1996). Rigid-unit phonon modes and structural phase transitions in framework silicates. Am Mineral  vol. 81, (9-10) 1057-1079.

Line CMB, Dove MT, Knight KS and Winkler B (1996). The low-temperature behaviour of analcime .1. High-resolution neutron powder diffraction. Mineral Mag  vol. 60, (400) 499-507. 10.1180/minmag.1996.060.400.11

Thayaparam S, Heine V, Dove MT and Hammonds KD (1996). A computational study of Al/Si ordering in cordierite. Phys Chem Miner  vol. 23, (2) 127-139.

Dove MT, Thayaparam S, Heine V and Hammonds KD (1996). The phenomenon of low Al-Si ordering temperatures in aluminosilicate framework structures. Am Mineral  vol. 81, (3-4) 349-362.

Dove MT, Hammonds KD, Heine V, Withers RL, Xiao Y and Kirkpatrick RJ (1996). Rigid unit modes in the high-temperature phase of SiO2 tridymite: Calculations and electron diffraction. Phys Chem Miner  vol. 23, (1) 56-62.

Dove MT and Heine V (1996). The use of Monte Carlo methods to determine the distribution of Al and Si cations in framework aluminosilicates from Si-29 MAS NMR data. Am Mineral  vol. 81, (1-2) 39-44.

1995

Dove MT, Heine V and Hammonds KD (1995). Rigid unit modes in framework silicates. Mineral Mag  vol. 59, (397) 629-639. 10.1180/minmag.1995.059.397.07

SWAINSON IP, DOVE MT and HARRIS MJ (1995). NEUTRON POWDER DIFFRACTION STUDY OF THE FERROELASTIC PHASE-TRANSITION AND LATTICE MELTING IN SODIUM-CARBONATE, NA2CO3. J Phys-Condens Mat  vol. 7, (23) 4395-4417. 10.1088/0953-8984/7/23/010

HARRIS MJ, DOVE MT and GODFREY KW (1995). OBSERVATION OF LATTICE MELTING IN A SINGLE-CRYSTAL - THE FERROELASTIC PHASE-TRANSITION IN NA2CO3. Phys Rev B  vol. 51, (10) 6758-6760. 10.1103/PhysRevB.51.6758

SWAINSON IP and DOVE MT (1995). MOLECULAR-DYNAMICS SIMULATION OF ALPHA-CRISTOBALITE AND BETA-CRISTOBALITE. J Phys-Condens Mat  vol. 7, (9) 1771-1788. 10.1088/0953-8984/7/9/005

SWAINSON IP and DOVE MT (1995). ON THE THERMAL-EXPANSION OF BETA-CRISTOBALITE. Phys Chem Miner  vol. 22, (1) 61-65.

HARRIS MJ and DOVE MT (1995). LATTICE MELTING AT STRUCTURAL PHASE-TRANSITIONS. Mod Phys Lett B  vol. 9, (2) 67-85. 10.1142/S0217984995000085

1994

BROWN RJC, LYNDENBELL RM, MCDONALD IR and DOVE MT (1994). CRYSTALLINE POTASSIUM PERRHENATE - A STUDY USING MOLECULAR-DYNAMICS AND LATTICE-DYNAMICS. J Phys-Condens Mat  vol. 6, (46) 9895-9902. 10.1088/0953-8984/6/46/009

LINE CMB, WINKLER B and DOVE MT (1994). QUASI-ELASTIC INCOHERENT NEUTRON-SCATTERING STUDY OF THE ROTATIONAL-DYNAMICS OF THE WATER-MOLECULES IN ANALCIME. Phys Chem Miner  vol. 21, (7) 451-459.

HAMMONDS KD, DOVE MT, GIDDY AP and HEINE V (1994). CRUSH - A FORTRAN PROGRAM FOR THE ANALYSIS OF THE RIGID-UNIT MODE SPECTRUM OF A FRAMEWORK STRUCTURE. Am Mineral  vol. 79, (11-12) 1207-1209.

SOLLICH P, HEINE V and DOVE MT (1994). THE GINZBURG INTERVAL IN SOFT-MODE PHASE-TRANSITIONS - CONSEQUENCES OF THE RIGID UNIT MODE PICTURE. J Phys-Condens Mat  vol. 6, (17) 3171-3196. 10.1088/0953-8984/6/17/008

THAYAPARAM S, DOVE MT and HEINE V (1994). A COMPUTER-SIMULATION STUDY OF AL/SI ORDERING IN GEHLENITE AND THE PARADOX OF THE LOW TRANSITION-TEMPERATURE. Phys Chem Miner  vol. 21, (1-2) 110-116.

1993

SWAINSON IP and DOVE MT (1993). 1ST-PRINCIPLES STUDIES ON STRUCTURAL-PROPERTIES OF BETA-CRISTOBALITE. Phys Rev Lett  vol. 71, (21) 3610-3610. 10.1103/PhysRevLett.71.3610

HARRIS MJ, COWLEY RA, SWAINSON IP and DOVE MT (1993). OBSERVATION OF LATTICE MELTING AT THE FERROELASTIC PHASE-TRANSITION IN NA2CO3. Phys Rev Lett  vol. 71, (18) 2939-2942. 10.1103/PhysRevLett.71.2939

GIDDY AP, DOVE MT, PAWLEY GS and HEINE V (1993). THE DETERMINATION OF RIGID-UNIT MODES AS POTENTIAL SOFT MODES FOR DISPLACIVE PHASE-TRANSITIONS IN FRAMEWORK CRYSTAL-STRUCTURES. Acta Crystallogr A  vol. 49, 697-703. 10.1107/S0108767393002545

SWAINSON IP and DOVE MT (1993). LOW-FREQUENCY FLOPPY MODES IN BETA-CRISTOBALITE. Phys Rev Lett  vol. 71, (1) 193-196. 10.1103/PhysRevLett.71.193

DOVE MT, COOL T, PALMER DC, PUTNIS A, SALJE EKH and WINKLER B (1993). ON THE ROLE OF AL-SI ORDERING IN THE CUBIC-TETRAGONAL PHASE-TRANSITION OF LEUCITE. Am Mineral  vol. 78, (5-6) 486-492.

1992

SWAINSON IP, DOVE MT, SCHMAHL WW and PUTNIS A (1992). NEUTRON POWDER DIFFRACTION STUDY OF THE AKERMANITE-GEHLENITE SOLID-SOLUTION SERIES. Phys Chem Miner  vol. 19, (3) 185-195.

DOVE MT, HAGEN ME, HARRIS MJ, POWELL BM, STEIGENBERGER U and WINKLER B (1992). ANOMALOUS INELASTIC NEUTRON-SCATTERING FROM CALCITE. J Phys-Condens Mat  vol. 4, (11) 2761-2774. 10.1088/0953-8984/4/11/006

WINKLER B and DOVE MT (1992). THERMODYNAMIC PROPERTIES OF MGSIO3 PEROVSKITE DERIVED FROM LARGE-SCALE MOLECULAR-DYNAMICS SIMULATIONS. Phys Chem Miner  vol. 18, (7) 407-415.

DOVE MT, WINKLER B, LESLIE M, HARRIS MJ and SALJE EKH (1992). A NEW INTERATOMIC POTENTIAL MODEL FOR CALCITE - APPLICATIONS TO LATTICE-DYNAMICS STUDIES, PHASE-TRANSITION, AND ISOTOPE FRACTIONATION. Am Mineral  vol. 77, (3-4) 244-250.

SALJE EKH, RIDGWELL A, GUTTLER B, WRUCK B, DOVE MT and DOLINO G (1992). ON THE DISPLACIVE CHARACTER OF THE PHASE-TRANSITION IN QUARTZ - A HARD-MODE SPECTROSCOPY STUDY. J Phys-Condens Mat  vol. 4, (2) 571-577. 10.1088/0953-8984/4/2/025

SCHMAHL WW, SWAINSON IP, DOVE MT and GRAEMEBARBER A (1992). LANDAU FREE-ENERGY AND ORDER PARAMETER BEHAVIOR OF THE ALPHA/BETA PHASE-TRANSITION IN CRISTOBALITE. Z Kristallogr  vol. 201, (1-2) 125-145. 10.1524/zkri.1992.201.1-2.125

1991

WINKLER B, DOVE MT and LESLIE M (1991). STATIC LATTICE ENERGY MINIMIZATION AND LATTICE-DYNAMICS CALCULATIONS ON ALUMINOSILICATE MINERALS. Am Mineral  vol. 76, (3-4) 313-331.

WINKLER B, DOVE MT, SALJE EKH, LESLIE M and PALOSZ B (1991). PHONON STABILIZED POLYTYPISM IN PBI2 - INSITU RAMAN-SPECTROSCOPY AND TRANSFERABLE CORE SHELL-MODEL CALCULATIONS. J Phys-Condens Mat  vol. 3, (5) 539-550. 10.1088/0953-8984/3/5/004

TAUTZ FS, HEINE V, DOVE MT and CHEN XJ (1991). RIGID UNIT MODES IN THE MOLECULAR-DYNAMICS SIMULATION OF QUARTZ AND THE INCOMMENSURATE PHASE-TRANSITION. Phys Chem Miner  vol. 18, (5) 326-336.

1990

DOVE MT (1990). SPONTANEOUS STRAIN ENERGIES ASSOCIATED WITH ORIENTATIONAL ORDER-DISORDER PHASE-TRANSITIONS. Mol Phys  vol. 70, (3) 425-431. 10.1080/00268979000101091

NORMAND BGA, GIDDY AP, DOVE MT and HEINE V (1990). BIFURCATION BEHAVIOR IN STRUCTURAL PHASE-TRANSITIONS WITH MULTIWELL POTENTIALS. J Phys-Condens Mat  vol. 2, (16) 3737-3745. 10.1088/0953-8984/2/16/004

1989

GIDDY AP, DOVE MT and HEINE V (1989). WHAT DO LANDAU FREE-ENERGIES REALLY LOOK LIKE FOR STRUCTURAL PHASE-TRANSITIONS. J Phys-Condens Mat  vol. 1, (44) 8327-8335. 10.1088/0953-8984/1/44/005

DOVE MT (1989). ON THE COMPUTER MODELING OF DIOPSIDE - TOWARD A TRANSFERABLE POTENTIAL FOR SILICATE MINERALS. Am Mineral  vol. 74, (7-8) 774-779.

DOVE MT, POWELL BM, PAWLEY GS, CHAPLOT SL and MIERZEJEWSKI A (1989). INELASTIC NEUTRON-SCATTERING DETERMINATION OF PHONON-DISPERSION CURVES IN THE MOLECULAR-CRYSTAL SYM-C6F3CL3. J Chem Phys  vol. 90, (3) 1918-1923. 10.1063/1.456033

DOVE MT and POWELL BM (1989). NEUTRON-DIFFRACTION STUDY OF THE TRICRITICAL ORIENTATIONAL ORDER-DISORDER PHASE-TRANSITION IN CALCITE AT 1260-K. Phys Chem Miner  vol. 16, (5) 503-507.

1988

DOVE MT, POWELL BM, PAWLEY GS and BARTELL LS (1988). MONOCLINIC PHASE OF SF6 AND THE ORIENTATIONAL ORDERING TRANSITION. Mol Phys  vol. 65, (2) 353-358. 10.1080/00268978800101081

DOVE MT (1988). THE ELASTIC-CONSTANTS OF THE DISORDERED PHASE OF SF6 - A COMPUTER-SIMULATION CALCULATION. Chem Phys Lett  vol. 150, (3-4) 303-306. 10.1016/0009-2614(88)80046-0

1987

POWELL BM, DOVE MT, PAWLEY GS and BARTELL LS (1987). ORIENTATIONAL ORDERING AND THE LOW-TEMPERATURE STRUCTURE OF SF6. Mol Phys  vol. 62, (5) 1127-1141. 10.1080/00268978700102851

1986

DOVE MT and LYNDENBELL RM (1986). A MODEL OF THE PARA-ELECTRIC PHASE OF THIOUREA. Philos Mag B  vol. 54, (6) 443-463. 10.1080/13642818608236861

DOVE MT and LYNDENBELL RM (1986). A SIMULATION STUDY OF THE DISORDERED PHASE OF CBR4 .2. COLLECTIVE PROPERTIES AND ROTATION TRANSLATION COUPLING. J Phys C Solid State  vol. 19, (18) 3343-3363. 10.1088/0022-3719/19/18/009

DOVE MT (1986). A SIMULATION STUDY OF THE DISORDERED PHASE OF CBR4 .1. SINGLE-PARTICLE PROPERTIES. J Phys C Solid State  vol. 19, (18) 3325-3341. 10.1088/0022-3719/19/18/008

DOVE MT, FINCHAM D and HUBBARD RE (1986). DYNAMICS OF ORIENTATIONALLY DISORDERED CRYSTALS. J Mol Graphics  vol. 4, (2) 79-&.

DOVE MT, PAWLEY GS, DOLLING G and POWELL BM (1986). COLLECTIVE EXCITATIONS IN AN ORIENTATIONALLY FRUSTRATED SOLID - NEUTRON-SCATTERING AND COMPUTER-SIMULATION STUDIES OF SF6. Mol Phys  vol. 57, (4) 865-880. 10.1080/00268978600100621

1985

DOVE M, FINCHAM D and HUBBARD R (1985). DYNAMICS OF PLASTIC CRYSTALS. J Mol Graphics  vol. 3, (3) 119-120.

PAWLEY GS and DOVE MT (1985). QUATERNION-BASED REORIENTATION CONDITIONS FOR MOLECULAR-DYNAMICS ANALYSES. Mol Phys  vol. 55, (5) 1147-1157. 10.1080/00268978500101951

MITCHELL PW and DOVE MT (1985). SHAMGAR OXGOAD - A NEW APPROACH TO THE PROBLEM OF RESOLUTION CORRECTIONS FOR TRIPLE-AXIS NEUTRON INELASTIC-SCATTERING DATA USING PARALLEL PROCESSORS. J Appl Crystallogr  vol. 18, (DEC) 493-498. 10.1107/S0021889885010767

DOVE MT and EWEN PJS (1985). A RAMAN-SCATTERING STUDY OF THE PRESSURE-INDUCED PHASE-TRANSITION IN S-TRIAZINE. J Chem Phys  vol. 82, (4) 2026-2032. 10.1063/1.448387

PAWLEY GS, BRASS AM, DOVE MT and REFSON K (1985). MOLECULAR-DYNAMICS SIMULATIONS ON A PARALLEL COMPUTER, PLASTIC CRYSTALS AND RELATED SYSTEMS. J Chim Phys Pcb  vol. 82, (2-3) 249-257. 10.1051/jcp/1985820249

1984

DOVE MT and PAWLEY GS (1984). A MOLECULAR-DYNAMICS SIMULATION STUDY OF THE ORIENTATIONALLY DISORDERED PHASE OF SULFUR-HEXAFLUORIDE. J Phys C Solid State  vol. 17, (36) 6581-6599. 10.1088/0022-3719/17/36/014

1983

DOVE MT, FARELLY G, RAE AIM and WRIGHT L (1983). THE RE-ENTRANT PHASE-TRANSITIONS IN MALONONITRILE - SPECIFIC-HEAT CAPACITY MEASUREMENTS. J Phys C Solid State  vol. 16, (6) L195-L198. 10.1088/0022-3719/16/6/005

PAWLEY GS and DOVE MT (1983). THE ONE-DIMENSIONAL PLASTIC PHASE OF SF6 - A SIMULATION. Chem Phys Lett  vol. 99, (1) 45-48. 10.1016/0009-2614(83)80267-X

RAE AIM and DOVE MT (1983). A NEW THEORETICAL-MODEL FOR THE RE-ENTRANT PHASE-TRANSITIONS IN MALONONITRILE. J Phys C Solid State  vol. 16, (17) 3233-3244. 10.1088/0022-3719/16/17/010

PAWLEY GS and DOVE MT (1983). MOLECULAR-DYNAMICS ON A PARALLEL COMPUTER. Helv Phys Acta  vol. 56, (1-3) 583-592.

EWEN PJS and DOVE MT (1983). RAMAN-SCATTERING STUDY OF THE PHASE-TRANSITION IN S-TRIAZINE. Philos Mag B  vol. 47, (6) 641-654. 10.1080/01418638308228269

DOVE MT and PAWLEY GS (1983). A MOLECULAR-DYNAMICS SIMULATION STUDY OF THE PLASTIC CRYSTALLINE PHASE OF SULFUR-HEXAFLUORIDE. J Phys C Solid State  vol. 16, (31) 5969-5983. 10.1088/0022-3719/16/31/012

DOVE MT, HEILMANN IU, KJEMS JK, KURITTU J and PAWLEY GS (1983). A NEUTRON-SCATTERING STUDY OF PHONONS IN PER-DEUTERATED S-TRIAZINE. Phys Status Solidi B  vol. 120, (1) 173-181. 10.1002/pssb.2221200119

1980

DOVE MT and RAE AIM (1980). STRUCTURAL PHASE-TRANSITIONS IN MALONONITRILE. Faraday Discuss  vol. 69, (69) 98-106. 10.1039/dc9806900098

TBC

TBC

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