Parametrization of a reactive many-body potential for Mo-S systems

Tao Liang, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

145 Scopus citations

Abstract

We present an interatomic potential for the Mo-S system based on the second-generation reactive empirical bond-order formalism. An analytic function is introduced to the bond-order term to capture the effect of the coordination number on the binding energy. The fitting scheme used for this potential is optimized by appropriate selection of the functions, training databases, initial guesses, and weights on each residual-the four factors that are involved in a weighted nonlinear least-squares fitting. The resulting potential is able to yield good agreement with the structure and energetics of Mo molecules, two-dimensional Mo structures, three-dimensional Mo crystals, small S molecules, and binary Mo-S crystal structures. We illustrate the capabilities of the new potential by presenting results of the simulation of friction between MoS2 layers. The results are consistent with our previous static potential surface calculations using density-functional theory.

Original languageEnglish (US)
Article number245110
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number24
DOIs
StatePublished - Jun 8 2009

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

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