Second nearest-neighbor modified embedded-atom method interatomic potentials for the Mo-M (M = Al, Co, Cr, Fe, Ni, Ti) binary alloy systems

摘要

Interatomic potentials for the Mo-M (M = Al, Co, Cr, Fe, Ni, Ti) binary alloy systems have been newly developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The new interatomic potentials reproduce structural and thermodynamic properties of binary alloys reasonably well. They can be utilized to generate interatomic potentials for Pt-Mo-M multicomponent alloy systems. The present work extends the coverage of the atomistic simulations using 2NN MEAM interatomic potentials into Pt-based multicomponent systems, and the design of efficient noble metal catalysts using atomistic simulations is now enabled with a greater variety of alloying elements.