New Reactive Force Field for Simulations of MoS<sub>2</sub> Crystallization
Ilia Ponomarev, Tomáš Polcar, Paolo Nicolini
Abstract
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.
Topics & Concepts
ReaxFFForce field (fiction)CrystallizationMolybdenum disulfideMaterials scienceMolecular dynamicsDensity functional theoryMolybdenumField (mathematics)Chemical physicsComputational chemistryNanotechnologyThermodynamicsChemistryPhysicsComposite materialInteratomic potentialMathematicsMetallurgyPure mathematicsQuantum mechanics2D Materials and ApplicationsMXene and MAX Phase MaterialsMachine Learning in Materials Science