Spatial uniformity as a principle for determination of atomistic structural models

Bin Cai, Andrew L. Goodwin, David A. Drabold

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

We discuss the concept of structural uniformity as a tool for model construction, and employ the recently proposed reverse Monte Carlo + invariant environment refinement technique (RMC+INVERT) method to create computer models of amorphous materials. We further develop the RMC+INVERT method, and apply it to model glassy GeO2, by jointly fitting partial pair-correlation functions rather than the total correlation function as in previous calculations. Then the technique was applied to model water-ice (a-H 2O), for which the uniformity is imposed on the medium range order. For these two cases, we found that imposing spatial uniformity may significantly improve the atomistic model, and the RMC+INVERT method is shown to offer significant advantage over the conventional RMC technique for particular systems.

Original languageEnglish
Article number035010
JournalModelling and Simulation in Materials Science and Engineering
Volume19
Issue number3
DOIs
StatePublished - Apr 1 2011
Externally publishedYes

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