Abstract Single–layer molybdenum disulfide (SLMoS2) is a promising two–dimensional material with a wide range of possible applications in NEMS. Traditional molecular dynamics (MD) simulations of SLMoS2 are very time–consuming and cannot be applied to the real microscopic–level systems. We develop a coarse–grained model combining the atoms of crystal lattice into rigid ‘grains’. The interaction between the grains is based on Stillinger–Weber potential with parameters recalculated to fulfill the elastic properties of the original lattice. The model is applied to calculate the phonon spectrum and for the nanoindentation problem. It is shown that in the case of small strains the model is as accurate as regular MD simulations, but uses much less interatomic interactions; hence, it is much more time–efficient.

中文翻译：

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基于刚性晶粒相互作用的单层二硫化钼粗晶模型

摘要 单层二硫化钼（SLMoS2）是一种很有前途的二维材料，在 NEMS 中具有广泛的应用前景。SLMoS2 的传统分子动力学 (MD) 模拟非常耗时，无法应用于真实的微观系统。我们开发了一种粗粒度模型，将晶格原子组合成刚性“晶粒”。晶粒之间的相互作用基于 Stillinger-Weber 势，并重新计算参数以满足原始晶格的弹性特性。该模型用于计算声子谱和纳米压痕问题。结果表明，在小应变的情况下，该模型与常规 MD 模拟一样准确，但使用的原子间相互作用要少得多；因此，它的时间效率更高。