Monte Carlo simulation of SexTe1-x glass structure with ab initio potentials

John C. Mauro; Arun K. Varshneya

doi:10.1103/PhysRevB.72.024212

Monte Carlo simulation of SexTe1-x glass structure with ab initio potentials

John C. Mauro, Arun K. Varshneya

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Abstract

We develop model interaction potentials for the binary Se-Te system using ab initio molecular simulations and a cluster expansion technique. These potentials are used with classical Monte Carlo simulations to characterize the structure of SexTe1-x glasses. The model potentials successfully reproduce the two-coordinated chainlike structure of these glasses and lead to phase separation for x0.4.

Original language	English (US)
Article number	024212
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	72
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevB.72.024212
State	Published - Jul 1 2005

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.72.024212

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abstract = "We develop model interaction potentials for the binary Se-Te system using ab initio molecular simulations and a cluster expansion technique. These potentials are used with classical Monte Carlo simulations to characterize the structure of SexTe1-x glasses. The model potentials successfully reproduce the two-coordinated chainlike structure of these glasses and lead to phase separation for x0.4.",

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N2 - We develop model interaction potentials for the binary Se-Te system using ab initio molecular simulations and a cluster expansion technique. These potentials are used with classical Monte Carlo simulations to characterize the structure of SexTe1-x glasses. The model potentials successfully reproduce the two-coordinated chainlike structure of these glasses and lead to phase separation for x0.4.

AB - We develop model interaction potentials for the binary Se-Te system using ab initio molecular simulations and a cluster expansion technique. These potentials are used with classical Monte Carlo simulations to characterize the structure of SexTe1-x glasses. The model potentials successfully reproduce the two-coordinated chainlike structure of these glasses and lead to phase separation for x0.4.

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M3 - Article

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ER -

Monte Carlo simulation of SexTe1-x glass structure with ab initio potentials

Abstract

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