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Molecular Dynamics Studies of High Pressure Transformations and Structures

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High Pressure Molecular Science

Part of the book series: NATO Science Series ((NSSE,volume 358))

Abstract

The study of high-pressure transformations and the stability of dense materials has been an active area research for many decades. The change of the structure of a solid when pressurized has yielded many interesting new materials and many new phenomena such as insulator → metal transformations, important effects in high Tc superconductors, and pressure-induced amorphization that yields unique disordered materials. Ten years ago, the application of classical molecular dynamics techniques had already yielded results that provided important insight into materials under high pressure. This was made possible by the constant-pressure method developed by Anderson1 1 and by Parrinello and Rahman2,3 which allows the volume as well as the shape of the simulation cell to change. Another important aspect of these simulation methods was that systems could be studied at finite temperatures. These developments complemented the rapidly developing quantum mechanical methods being used in the solid state physics community to study the stability and structures of solids under pressure4,5. A major advance in the theoretical methods for the study of structural stability and dynamical properties of solids was made with the introduction of the Car-Parrinello method6 for ab initio molecular dynamics (AIMD). A primary advantage of this method is the fact that a interatomic potential is not a part of the input. The Car-Parrinello method allows the calculation of all of the properties that can be obtained in the classical MD technique but with the important feature that interatomic forces are obtained from a quantum mechanical calculation. The AIMD method has more recently been extended to include Parrinello-Rahman variable cell dynamics7,8 so this method has the capability to describe structural phase changes and stabilities from first-principles. Other variations of constant pressure MD have also been proposed and the basic ideas and capabilities are similar9.

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Authors and Affiliations

  1. Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada, K1A 0R6

    J. S. Tse & D. D. Klug

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  1. J. S. Tse
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  2. D. D. Klug
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Editors and Affiliations

  1. Department of Chemistry, Physical Chemistry, University of Dortmund, Dortmund, Germany

    Roland Winter

  2. School of Chemical Sciences, University of Illinois, Urbana, Illinois, USA

    Jiri Jonas

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Tse, J.S., Klug, D.D. (1999). Molecular Dynamics Studies of High Pressure Transformations and Structures. In: Winter, R., Jonas, J. (eds) High Pressure Molecular Science. NATO Science Series, vol 358. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4669-2_4

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  • DOI: https://doi.org/10.1007/978-94-011-4669-2_4

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