Open AccessNew Reactive Force Field for Simulations of MoS2 Crystallization
Author(s) -
Ilia Ponomarev,
Tomáš Polcar,
Paolo Nicolini
Publication year - 2022
Publication title -
journal of physical chemistry. c./journal of physical chemistry. c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.2c01075
Subject(s) - reaxff , force field (fiction) , crystallization , molybdenum disulfide , density functional theory , materials science , molecular dynamics , molybdenum , field (mathematics) , chemical physics , computational chemistry , nanotechnology , thermodynamics , chemistry , physics , composite material , interatomic potential , metallurgy , mathematics , quantum mechanics , pure mathematics
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 MoS 2 crystallization simulations. Our new force field matches DFT data significantly better than any previously published force fields and provides a realistic layered MoS 2 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 formation and tribological or catalytical properties of molybdenum disulfide.