New Reactive Force Field for Simulations of MoS₂ Crystallization.

ABSTRACT: We present a new reactive force field (ReaxFF) parameter set for simulations of Mo-S structures. We compare our parameterization to the state-of-the-art ones in their performance against density functional theory (DFT) benchmarks and MoS₂ crystallization simulations. Our new force field matches DFT data significantly better than any previously published force fields and provides a realistic layered MoS₂ structure in crystallization simulations. It significantly improves the state-of-the-art force fields, which tend to crystallize in the experimentally unknown rock-salt MoS structure. Therefore, our new force field is a good candidate for further development and inclusion of other practically relevant elements, such as O, C, N, and H, which can be used to study the for

SUBMITTER: Ponomarev I 

PROVIDER: S-EPMC9189924 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature