Application of Lattice Dynamics and Molecular Dynamics Techniques to Minerals and Their Surfaces

Steve C. Parker, Nora H. De Leeuw, Ekatarina Bourova, David J. Cooke

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

A central challenge for atomic level simulations of minerals is to be able to model the crystal structure, thermodynamics and atom transport. Clearly, if the same technique is employed then the underlying relationships between these properties can be examined. There are two atomistic simulation techniques that have been used to model these three properties for minerals, lattice dynamics (LD) and molecular dynamics (MD). The aim of this chapter is to describe these techniques and show, via a series of examples, how these methods can be applied.

Both techniques involve solving Newton’s Laws of Motion but differ in the approximations made....

GeoRef Subject
Original languageEnglish
Pages (from-to)63-82
Number of pages20
JournalReviews in Mineralogy and Geochemistry
Volume42
Issue number1
DOIs
Publication statusPublished - 1 Jan 2001
Externally publishedYes

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