Possible quantitative measures of order/disorder in models of liquid and amorphous structures

O. Gereben, L. Pusztai, A. Baranyai

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Abstract

The variance of the pair correlation function, the triplet correlation function, g(3)(r,s,t), and the three-body contribution to the configurational entropy, S3, were studied as possible tools for distinguishing between three different models of amorphous silicon (a-Si) with (nearly) identical pair correlation functions. All of these quantities were shown to be able to make the distinction unequivocally. For practical reasons, short-range S3 is suggested as the best quantitative measure of disorder, in terms of higher-order correlations. For the first time, various projections of the three-body correlation function of a complicated amorphous material are also shown. On the basis of the current study it is proposed that the most realistic structural model of a-Si is the reverse Monte Carlo fit, starting from the well known Wooten model.

Original languageEnglish
Article number006
Pages (from-to)10939-10964
Number of pages26
JournalJournal of Physics: Condensed Matter
Volume6
Issue number50
DOIs
Publication statusPublished - Dec 1 1994

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ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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