Investigation of Phase Stability and Diffusional Aspects for Rhodium-Barium Alloy System Using a Developed Embedded-Atom Method Potential

Abstract

Because of its unique chemical and physical characteristics, Rhodium (Rh) is mostly used as a catalyst. In medical imaging technology, Barium (Ba) is a crucial component. Because of the superconducting characteristics, the C15 laves phase compound BaRh2 is the most important member of the Rhodium-Barium (Rh-Ba) alloy system.[1] This substance has a strong electron-phonon coupling strength and is a type-II superconductor. An embedded-atom method (EAM) potential [2] for the Rhodium-Barium (Rh-Ba) alloy system has been parameterized using the force-matching approach employing DFT data sets in order to advance computational research on this alloy system. The generated EAM potential has been used in molecular dynamics (MD) simulation to derive a list of fundamental properties. In order to assess the accuracy and performance of the potential, these properties have been evaluated using DFT-based analysis. Overall, a strong agreement has been found. In order to investigate diffusional properties and phase stability, the EAM potential has now been incorporated into MD simulation.[3] By generating mono-vacancies in the Ba and Rh locations, the diffusional characteristics of the BaRh2 crystal have been investigated. In both situations, Rh atoms control the diffusion inside the crystal lattice. The Rh-Ba alloy system has then undergone phase stability prediction at various temperatures. Among the several phases, the hexagonal BaRh phase is found to be the most stable. In addition, radial distribution analysis and virtual X-ray diffraction (XRD) spectra of the C15 BaRh2 crystal have been visualized to investigate certain crystal insights. This computational study will help researchers to shape this alloy for a variety of structural and functional purposes.