Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties
Yun Kyung Shin, Yawei Gao, Dongwon Shin, Adri C. T. van Duin
Topics & Concepts
ReaxFFMolecular dynamicsForce field (fiction)ThermodynamicsMaterials scienceThermal expansionPhase transitionLattice constantTransition metalChemistryComputational chemistryMetallurgyDiffractionInteratomic potentialBiochemistryComputer scienceOpticsArtificial intelligenceCatalysisPhysicsHigh-pressure geophysics and materialsnanoparticles nucleation surface interactionsThermal and Kinetic Analysis