期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 115, 期 -, 页码 158-169出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2016.01.013
关键词
Molybdenum disulfide; Empirical potentials; Force field benchmark; Molecular dynamics simulations
资金
- European social fund within the framework of realizing the project Support of inter-sectoral mobility and quality enhancement of research teams at Czech Technical University in Prague [CZ.1.07/2.3.00/30.0034]
- IT4Innovations Centre of Excellence project - European Regional Development Fund [CZ.1.05/1.1.00/02.0070]
- national budget of the Czech Republic via the Research and Development for Innovations Operational Programme
- Czech Ministry of Education, Youth and Sports via the project Large Research, Development and Innovations Infrastructures [LM2011033]
- COST Action [MP1303]
- Czech Science Foundation [16-11516Y]
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. (C) 2016 Elsevier B.V. All rights reserved.
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