AB initio modeling of glasses in the sulfur-selenium system

John C. Mauro, Arun K. Varshneya

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

In this study, we use ab initio molecular modeling and a cluster expansion technique to derive interaction potentials for sulfur and selenium based on fundamental physics. We consider both elemental sulfur and selenium and binary compounds thereof. The resulting interaction potentials consist of two-body, three-body, and effective four-body terms. We use these potentials in classical Monte Carlo simulations to investigate the structure of S xSe 1-x glasses. Calculated structural data include radial distribution functions, bond distributions, and chain/ring length analyses. We find that S xSe 1-x glasses consist of long two-coordinated chains and rings of atoms. The glasses exhibit both homopolar and heteropolar bonding, with homopolar bonding somewhat preferable at lower sulfur content (x < 0.7).

Original languageEnglish (US)
Title of host publicationAdvances in Glass and Optical Materials II - Proceedings of the 6th Pacific Rim Conference on Ceramic and Glass Technology
Pages151-163
Number of pages13
StatePublished - Dec 1 2006
Event6th Pacific Rim Conference on Ceramic and Glass Technology - Maui, Hawaii, United States
Duration: Sep 11 2005Sep 16 2005

Publication series

NameCeramic Transactions
Volume197
ISSN (Print)1042-1122

Other

Other6th Pacific Rim Conference on Ceramic and Glass Technology
CountryUnited States
CityMaui, Hawaii
Period9/11/059/16/05

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

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