Title : Phase stability prediction and diffusional characteristics study of rhodium-barium alloy system using a parameterized embedded-atom method potential
Abstract:
Rhodium (Rh) is mostly utilized as a catalyst due to its distinct chemical and physical properties. Barium (Ba) plays an essential role in medical imaging technology. Among the Rhodium-Barium (Rh-Ba) alloy system, C15 laves phase compound BaRh2 is the significant one due to its superconducting properties. This compound is a type-II superconductor with the strong electron-phonon coupling strength. In order to forward computational study on this alloy system, an embedded-atom method (EAM) potential for the Rhodium-Barium (Rh-Ba) alloy system has been parameterized using the force-matching algorithm utilizing DFT data sets. A list of fundamental properties has been calculated using molecular dynamics (MD) simulation utilizing the developed EAM potential. Therefore, these properties have been compared with DFT-based analysis in order to examine the accuracy and performance of the potential. Overall, a good agreement has been found. Thereafter, the EAM potential has been incorporated in MD simulation to study diffusional characteristics and phase stability. The diffusional aspects of the BaRh2 crystal have been examined by creating monovacancies in Ba and Rh positions. Rh atoms control the diffusion in the crystal lattice for both cases. Thereafter, phase stability prediction at different temperatures has been carried out for the Rh-Ba alloy system. The hexagonal BaRh phase is found to be the most stable among the others. Besides this, virtual X-ray diffraction (XRD) spectra and radial distribution analysis of the C15 BaRh2 crystal have been visualized to study some crystal insights. This work will enable researchers to study the metallurgical aspects of the Rh-Ba alloy system, thereby shaping it for various functional and structural applications.
