Hostname: page-component-cd9895bd7-fscjk Total loading time: 0 Render date: 2024-12-23T16:31:13.420Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular dynamics: some recent developments in classical and quantum mechanical simulation of minerals

Published online by Cambridge University Press:  05 July 2018

Lidunka Vočadlo ,
Atul Patel  and
Geoffrey D. Price
Lidunka Vočadlo
Affiliation:
Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, Gower Street, London WC1E 6BT, UK
Atul Patel
Affiliation:
Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, Gower Street, London WC1E 6BT, UK
Geoffrey D. Price
Affiliation:
Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, Gower Street, London WC1E 6BT, UK
Get access Rights & Permissions [Opens in a new window]

Abstract

We review some of the most recent developments in classical and quantum mechanical molecular dynamics simulations, in particular as applied to Earth-forming phases at conditions prevalent in the Earth's deep interior. We pay special attention to the modelling of high pressures and temperatures, elucidating the problems associated with both the classical and quantum approaches in view of the empirical potentials required for the former, and the limitations of finite temperature calculations for the latter. We show the current status of such calculations for major phases such as MgSiO3 perovskite.

Keywords

computer simulationmolecular dynamicsquantum molecular dynamicsperovskitemantle minerals
Type
Research Article
Information
Mineralogical Magazine , Volume 59 , Issue 397 , December 1995 , pp. 597 - 605
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 1995

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Allen, M.P. and Tildesley, D.J. (1987) Computer Simulation of Liquids. Clarendon Press, Oxford. Angel, R.J., Chopelas, A. and Ross, N.L. (1992) Stability of high density clinoenstatite at upper mantle pressures. Nature, 358, 322–4.Google Scholar
Ball, R.D. (1989) Anharmonic lattice dynamics. In Ionic Solids at High Temperatures, (Stoaeham, A.M., ed.). World Scientific, Singapore.Google Scholar
Car, R. and Parrinello, M. (1985) Unified approach for molecular dynamics and density functional theory. Phys. Rev. Lett., 55, 2471–4.CrossRefGoogle ScholarPubMed
Catlow, C.R.A. and Price, G.D. (1990) Computer modelling of solid state inorganic materials. Nature, 347, 243–8.CrossRefGoogle Scholar
Cochran, W. (1973) The Dynamics of Atoms in Crystals. Edward Arnold. London.Google Scholar
Kapusta, B. and Guillope, M. (1993) Molecular dynamics study of the perovskite MgSiO3 at high temperature: Structural, elastic and thermodynamics properties. Phys. Earth Planet. Int., 75, 205–24.CrossRefGoogle Scholar
Kohn, W. and Sham, L.J. (1965) Self consistent equations including exchange and correlation effects. Phys. Rev., A140, 1133–8.CrossRefGoogle Scholar
Lundqvist, S. and March, N. H. (1987) Theory of the Inhomogeneous Electron Gas. Plenum Press, London.Google Scholar
Matsui, M. (1989) Molecular dynamics study of the structural and thermodynamic properties of MgO crystal with quantum correction. J. Chem. Phys., 91, 489–94.CrossRefGoogle Scholar
Matsui, M. and Price, G.D. (1991) Simulation of the pre-melting behaviour of MgSiO3 perovskite at high pressures and temperatures. Nature, 351, 735–7.CrossRefGoogle Scholar
Matsui, M. and Price, G.D. (1992) Computer simulation of MgSiO3 polymorphs. Phys. Chem. Min., 18, 365–72.CrossRefGoogle Scholar
Matsui, M., Price, G.D. and Patel, A. (1994) Comparison between the lattice dynamics and molecular dynamics methods: Calculation results for MgSiO3 perovskite. Geophs. Res. Lett., 21, 1659–62.CrossRefGoogle Scholar
Parker, S.C. and Price, G.D. (1989) Computer modelling of phase transitions in minerals. Adv. Solid State Chem., 5, 295–327.Google Scholar
Parrinello, M. and Rahman, A. (1980) Crystal structure and pair potentials: A molecular dynamics study. Phys. Rev. Lett., 45, 1196–9.CrossRefGoogle Scholar
Tossel, J.A. and Vaughan, D.J. (1992) Theoretical Geochemistry: Application of Quantum Mechanics in the Earth and Mineral Sciences. Oxford University Press, New York.CrossRefGoogle Scholar
Watson, G.W., Parker, S.C. and Wall, A. (1992) Molecular dynamics simulation of fluoride perovskites. J. Phys.: Condens. Matt., 4, 2097–108.Google Scholar
Wentzcovitch, R.M. (1991) Invariant molecular dy-namics approach to structural phase transitions. Phys. Rev. B, 44, 2358–61.CrossRefGoogle Scholar
Wentzcovitch, R.M. (1994) HCP to BCC pressure induced transition in Mg simulated by ab initio molecular dynamics. .Phys. Rev. B, 50, 10358–61.CrossRefGoogle ScholarPubMed
Wentzcovitch, R.M. and Martins, J.L. (1991) First principles molecular dynamics of Li: Test of a new algorithm. Solid State Comm., 78, 831–4.CrossRefGoogle Scholar
Wentzcovitch, R.M., Martins, J.L. and Price, G.D. (1993) Ab initio molecular dynamics with variable cell shape: Application to MgSiO3 . Phys. Rev. Lett., 70, 3947–50.CrossRefGoogle ScholarPubMed
Wentzcovitch, R.M., Hugh-Jones, D.A., Angel, R.J. and Price, G.D. (1995) Ab initio study of MgSiO3 Cllc enstatite. (in press)CrossRefGoogle Scholar
Winkler, B. and Dove, M.T. (1992) Thermodynamic properties of MgSiO3 perovskite derived from large scale molecular dynamics simulations. Phys. Chem. Min., 18, 407–15.CrossRefGoogle Scholar