Development of an embedded-atom method potential of Ni-Mo alloys for electrocatalysis / surface compositional studies

Abstract

Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability. Understanding and optimizing the surface composition of Ni-Mo alloys is critical for enhancing their performance in practical applications. Traditional experimental surface analysis techniques, while informative, are often prohibitive in terms of cost and time. Likewise, theoretical approaches such as first-principle calculations demand substantial computational resources and it is difficult to simulate large structures. This study introduces an alternative approach utilizing hybrid Monte-Carlo / Molecular Dynamics (MC/MD) simulations to investigate the surface composition of Ni-Mo alloys. We report the development of an optimized Embedded-Atom Method (EAM) potential specifically for Ni-Mo alloys, carefully parameterized using empirical lattice constants and formation energies of elemental and face-centered cubic (FCC) Ni-Mo solid solution alloys. The reliability of the EAM potential is corroborated via the evaluation of equations of state, with a particular focus on reproducing structural properties. Utilizing this validated potential, MC/MD simulations were performed to understand the depth-wise variations in the compositions of Ni-Mo alloy nanoparticles and extended surfaces. These simulations reveal a preferential segregation of nickel on surface, and molybdenum in sub-surface layer. Due to this preferential segregation, it is imperative to consider surface segregation while tailoring the surface properties for targeted applications.