A comparison of empirical potentials for sliding simulations of MoS2

Nicolini, Paolo and Polcar, Tomas (2016) A comparison of empirical potentials for sliding simulations of MoS2. Computational Materials Science, 115, 158-169. (doi:10.1016/j.commatsci.2016.01.013).

Record type: Article

Abstract

In recent years, a lot of effort has been devoted to the investigation of the properties of molybdenum disulfide by using both experimental and theoretical/computational techniques. In fact MoS2 applications include catalysis, nanoelectronics and lubrication. Among other things, this is also reflected in the number of empirical force fields for MoS2 that have been developed and proposed in literature. However, as in any classical molecular dynamics simulations, the accuracy of the calculated properties strongly depends on the reliability of the empirical potential employed. In this article we review critically all the available force fields for MoS2, focusing on the calculation of the properties that are more involved in determining the tribological behavior. On the basis of the presented results, we provide recommendations for a proper choice of the empirical potentials to use in a computational study, as well as indications for future refinements of the existing force fields.

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