These papers contain various projects in which I have used computer simulation methods. They are listed in reverse chronological order.
K D Hammonds, H Deng, V Heine and M T Dove, "How floppy modes give rise to adsorption sites in zeolites". Physical Review Letters (submitted)
This paper reports the application of our RUM model to zeolites, focussing on the way in which linear combinations of static RUM distortions can lead to the formation of local deformations of the zeolite cages.
M T Dove, "Silicates and soft modes". In Amorphous Insulators and Semiconductors: Proceedings of NATO ASI, ed. Thorpe, M.F. and Mitkova, M.I. (Kluwer, Dordrecht, in press)
Here I describe the RUM model in a review format.
M T Dove, "The theory of displacive phase transitions: A review". American Mineralogist (in press)
The title says it all - lots of equations relevant to the soft-mode model, reviewed in the context of phase transitions in minerals.
M T Dove, "Approaches to modelling the behaviour of ceramics and minerals". Phase Transitions (in press)
An introduction to a series of papers at a workshop devoted to computational studies of minerals and ceramics. The aim of this paper is to show how many methods can be combined in pursuit of a single goal.
K D Hammonds, V Heine and M T Dove, "Insights into zeolite behaviour from the rigid unit mode model". Phase Transitions (in press)
From the same workshop, this is a summary of the work that was later developed into the paper submitted to Physical Review Letters, focussing on the way in which the local distortions of zeolite cages can arise from linear combinations of static RUM distortions.
A K A Pryde, K D Hammonds, M T Dove, V Heine, J D Gale and M C Warren, "Rigid units and the negative thermal expansion in ZrW2O8". Phase Transitions (in press)
From the same workshop, this is a summary of our work on ZrW2O8.
S A T Redfern, M T Dove and D R R Wood, "Static lattice simulation of feldspar solid solutions: ferroelastic instabilities and order/disorder". Phase Transitions (in press)
From the same workshop, this is a summary of our simulation work on the composition driven phase transitions in feldspars.
M Gambhir, V Heine and M T Dove, "A one-parameter model of a rigid-unit structure". Phase Transitions (in press)
From the same workshop, this is a description of the application of a simple pair potential model to study the dynamics of the cubic phase of cristobalite.
V Heine, M T Dove, A De Vita, J Ortega and E Myers, "Computational studies of Si/Al ordering in aluminosilicate framework structures". Phase Transitions (in press)
From the same workshop, this is a summary of various aspects of our work on Al/Si ordering in silicates.
M T Dove, M J Harris, A C Hannon, J M Parker, I P Swainson and M Gambhir, "Floppy modes in crystalline and amorphous silicates". Physical Review Letters (in press, LV5958, 21/8/96)
This is mostly experimental, measuring the low-energy vibrational spectra, but our pair potential models were used to interpret the results.
M T Dove, "The use of 29Si MAS-NMR in the study of Al/Si ordering in silicates". Geoderma (in press)
This reviews work published in American Mineralogist, and is part of a collection for soil scientists.
M T Dove and S A T Redfern, "Lattice simulation studies of the ferroelastic phase transitions in (Na,K)AlSi3O8 and (Sr,Ca)Al2Si2O8 feldspar solid solutions". American Mineralogist 82, 8-15, 1997.
Lattice energy and lattice dynamics calculations with empirical pair potentials were used to show that the phase transitions involve only an acoustic instability.
A K A Pryde, K D Hammonds, M T Dove, V Heine, J D Gale and M C Warren, "Origin of the negative thermal expansion in ZrW2O8 and ZrV2O7". Journal of Physics: Condensed Matter 8, 10973-10982, 1996.
Our Rigid Unit Mode model was applied to try and understand the origin of the negative thermal expansion in these ceramics. Model pair potentials were developed and used to calculate the negative thermal expansion coefficient.
K D Hammonds, M T Dove, A P Giddy, V Heine and B Winkler, "Rigid unit phonon modes and structural phase transitions in framework silicates". American Mineralogist 81, 1057-1079, 1996.
This is our large study of the rigid unit modes in a range of aluminosilicate minerals.
M T Dove and M J Harris, "New light on the dynamics of silicate glasses". in ISIS 96, The ISIS Facility Annual Report 1995-96, pp 48-49, 1996.
This is mostly experimental, measuring the low-energy vibrational spectra, and is a simple version of our Physical Review Letter, but the pictures of the calculations were nicely drawn by a graphics artist.
M T Dove, M Gambhir, K D Hammonds, V Heine and A K A Pryde, "Distortions of framework structures". Phase Transitions 58, 121-143, 1996.
A review of our RUM work, slanted towards the formation of static deformations. This was from a workshop on perovskites.
M T Dove, V Heine and K D Hammonds, "Rigid unit modes in framework silicates", Mineralogical Magazine 59, 629-639, 1995.
A review of our RUM work, with our first ideas on what drives displacive phase transitions.
M T Dove, S Thayaparam, V Heine and K D Hammonds, "The phenomenon of low Al/Si ordering temperatures in aluminosilicate framework structures". American Mineralogist 81, 349-362, 1996.
Our overview of the problem of low ordering temperatures associated with Al/Si site ordering.
M T Dove and V Heine, "The use of Monte Carlo methods to determine the distribution of Al and Si cations in framework aluminosilicates from 29Si MAS-NMR data". American Mineralogist 81, 39-44, 1996.
A new method to analyse NMR data in terms of Al/Si site ordering.
M T Dove, K D Hammonds, V Heine, R L Withers, Y Xiao and R J Kirkpatrick, "Rigid unit modes in the high-temperature phase of SiO2 tridymite: calculations and electron diffraction". Physics and Chemistry of Minerals 23, 55-61, 1996.
Observation of curved surfaces of RUMs, with supporting calculations.
S Thayaparam, V Heine, M T Dove and K D Hammonds, "A computational study of Al/Si ordering in cordierite". Physics and Chemistry of Minerals 23, 127-139, 1996.
Calculation of the Al/Si ordering interactions from pair potentials, and simulations of the ordering processes by Minte Carlo.
I P Swainson and M T Dove, "Molecular dynamics simulation of alpha- and beta-cristobalite". Journal of Physics: Condensed Matter 7, 1771-1788, 1995.
Molecular dynamics simulation of the two phase of cristobalite using pair potentials. The results showed that the high-temperature phase is dynamically disordered.
S Thayaparam, M T Dove and V Heine, "A computer simulation study of Al/Si ordering in gehlenite and the paradox of the low transition temperature". Physics and Chemistry of Minerals 21, 110-116, 1994.
Calculation of the Al/Si ordering interactions from pair potentials, with an idea of why this material seems to never order.
K D Hammonds, M T Dove, A P Giddy and V Heine, "CRUSH: A FORTRAN program for the analysis of the rigid unit mode spectrum of a framework structure". American Mineralogist 79, 1207-1209, 1994.
Description of our basic computer programs for the determination of the RUMs in any structure.
R J C Brown, R M Lynden-Bell, I R McDonald and M T Dove, "Crystalline potassium perrhenate: A study using molecular dynamics and lattice dynamics" Journal of Physics: Condensed Matter 6, 9895-9902, 1994.
A simple test of the pair potentials and basic properties using molecular dynamics and lattice dynamics.
I P Swainson and M T Dove, "Comment on 'First-Principles Studies on Structural Properties of beta-cristobalite'". Physical Review Letters 71, 3610, 1993.
A comment on someone else's paper, in which we point out the possible role of RUMs.
P Sollich, V Heine and M T Dove, "The Ginzburg interval in soft mode phase transitions: Consequences of the Rigid Unit Mode picture". Journal of Physics: Condensed Matter 6, 3171-3196, 1994.
A theoretical study of the role of RUMs in determining critical behaviour, supported by molecular dynamics simulations.
M T Dove, A P Giddy and V Heine, "On the application of mean-field and Landau theory to displacive phase transitions". Ferroelectrics 136, 33-49, 1992.
A theoretical study of the application of the RUM model to displacive phase transitions.
M T Dove, T Cool, D C Palmer, A Putnis, E K H Salje and B Winkler, "On the role of Al/Si ordering in the cubic-tetragonal phase transition in leucite". American Mineralogist 78, 486-492, 1993.
Lattice energy calculations to show that the phase transition in leucite does not requite Al/Si ordering as a driving force.
I P Swainson and M T Dove, "Low-frequency floppy modes in beta-cristobalite". Physical Review Letters 71, 193-196, 1993.
Molecular dynamics simulations support the general idea of the importance of RUMs in determining the nature of the high-temperature phase of cristobalite.
M T Dove, A P Giddy and V Heine, "Rigid unit mode model of displacive phase transitions in framework silicates". Transactions of the American Crystallographic Association 27, 65-74, 1993.
Our first submitted paper on the RUM model.
A P Giddy, M T Dove, G S Pawley and V Heine, "The determination of rigid unit modes as potential soft modes for displacive phase transitions in framework crystal structures". Acta Crystallographica A49, 697-703, 1993.
The nuts and bolts of our simulation methods used in our RUM model.
V Heine, X Chen, S Dattagupta, M T Dove, A Evans, A P Giddy, S Marais, S Padlewski, E Salje and F S Tautz, "Landau theory revisited", Ferroelectrics 128, 255-264, 1992.
The long list of authors gives the game away - this one summarises the work of the Cambridge team for a conference.
M T Dove, B Winkler, M Leslie, M J Harris and E Salje, "A new interatomic potential model for calcite". American Mineralogist 77, 244-250, 1992.
The title says it all. The model was applied to the lattice dynamics, phase transition, and oxygen isotope fractionation.
B Winkler and M T Dove, "Thermodynamic properties of MgSiO3 perovskite derived from large scale molecular dynamics simulations". Physics and Chemistry of Minerals 18, 407-415, 1992.
This was a large simulation, using pair potentials, designed to test the influence of phonon anharmonicity on thermodynamic functions.
B Winkler, M T Dove, E K H Salje, M Leslie and B Palosz, "Phonon stabilised polytypism in PbI2: In situ raman spectroscopy and transferable core-shell model calculations". Journal of Physics: Condensed Matter 3, 539-550, 1991.
Here we used pair potentials to show that phonon entropy can play an important role in stabilising polytype phases.
B Winkler, M T Dove and M Leslie, "Static lattice energy minimization and lattice dynamics calculations on minerals using three-body potentials". American Mineralogist 76, 313-331, 1991.
The primaary aim was to test a pair-potential model for silicates, but we tackled a number of scientific questions on the way.
F S Tautz, V Heine, M T Dove and X Chen, "Rigid unit modes in the molecular dynamics simulation of quartz and the incommensurate phase transition", Physics and Chemistry of Minerals 18, 326-336, 1991.
Large-scale molecular dynamics simulations were used to study the incommensurate phase transition in quartz in terms the role of Vallade's rigid unit modes.
A P Giddy, M T Dove and V Heine, "The non-analytic nature of Landau free energies". Ferroelectrics 104, 331-335, 1990.
Molecular dynamics simulations and numerical studies were used to investigate the basis of Landau theory.
B H N Normand, A P Giddy, M T Dove and V Heine, "Bifurcation behaviour in structural phase transitions with double-well potentials" Journal of Physics: Condensed Matter 2, 3737-3746, 1990.
Molecular dynamics simulations and numerical studies were used to investigate precursor effects.
M T Dove, "On the computer modelling of diopside: towards a transferable potential for silicate minerals". American Mineralogist 74, 774-779, 1989.
My first calculations with our basic pair-potential model for silicates.
A P Giddy, M T Dove and V Heine, "What does the Landau free energy really look like for structural phase transitions?" Journal of Physics: Condensed Matter 1, 8327-8335, 1989.
Molecular dynamics simulations and numerical studies were used to investigate the basis of Landau theory.
M T Dove, "Molecular dynamics simulations in the solid state sciences". In Physical Properties and Thermodynamic Behaviour of Minerals (ed E Salje; Riedel), pp 501-590, 1987.
A long review of the Molecular Dynamics Simulation method.
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