Model interaction potentials for selenium from ab initio molecular simulations

John C. Mauro; Arun K. Varshneya

doi:10.1103/PhysRevB.71.214105

Model interaction potentials for selenium from ab initio molecular simulations

John C. Mauro, Arun K. Varshneya

Materials Science and Engineering

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

37 Scopus citations

Abstract

We develop model interaction potentials for elemental selenium based on ab initio molecular simulations and cluster expansion theory. Our potentials are used in classical Monte Carlo simulations to characterize the structure of selenium glass.

Original language	English (US)
Article number	214105
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	71
Issue number	21
DOIs	https://doi.org/10.1103/PhysRevB.71.214105
State	Published - Jun 1 2005

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.71.214105

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title = "Model interaction potentials for selenium from ab initio molecular simulations",

abstract = "We develop model interaction potentials for elemental selenium based on ab initio molecular simulations and cluster expansion theory. Our potentials are used in classical Monte Carlo simulations to characterize the structure of selenium glass.",

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year = "2005",

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Model interaction potentials for selenium from ab initio molecular simulations

Abstract

All Science Journal Classification (ASJC) codes

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