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Coarse-grain modeling of the elastic behavior of single-layer molybdenum disulfide

By Artem Panchenko (Institute for Problems in Mechanical Engineering of Russian Academy of Sciences)
Co-authors: Ekaterina Podolskaya (Institute for Problems in Mechanical Engineering of Russian Academy of Sciences, Russia)
Igor Berinskii (Tel Aviv University, Israel)

This work is devoted to the coarse-grain modeling of the elastic behavior of a promising two-dimensional material: single-layer molybdenum disulfide (SLMoS2). First of all, Stillinger-Weber potential [1] and the pair torque interaction potential, previously proposed by the authors [2], will be used to construct an atomistic model. Due to the additional terms which stabilize a lattice, torque potentials also allow us to successfully describe the mechanics of complex lattices such as graphene, diamond etc. However, in contrast to the other potentials usually used in MD, e.g. REBO, EAM, SW, torque interactions have a relatively simple form and their parameters possess clear physical meaning. Further, the structural element of the coarse grain model will be chosen either from geometric considerations or from the results of test problems. To describe the interaction between the grains, interaction functions will be proposed and calibrated basing on the comparison with the solution of test problems for atomistic models. This work is supported by the President of the Russian Federation (grant no. МК-1820.2017.1). References: [1] Jiang, J. W., Park, H. S., & Rabczuk, T. (2013). Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity. Journal of Applied Physics, 114(6), 064307. [2] Berinskii, I. E., Panchenko, A. Y., & Podolskaya, E. A. (2016). Application of the pair torque interaction potential to simulate the elastic behavior of SLMoS2. Modelling and Simulation in Materials Science and Engineering, 24(4), 045003.

Ⓒ Photos:Toerisme Leuven