Abstract
ABSTRACT An embedded-atom method (EAM) potential for the Pd–Ba alloy system has been developed in order to forward computational research in this alloying system as there is no EAM potential available for this alloy system. The force-matching method has been implemented to develop the EAM potential first, and then, optimisation to converged density-functional theory (DFT) data sets has been done to generate the accurate and reliable potential for the Pd–Ba alloy system. Some physical, elastic and thermal properties of BaPd2 crystal have been calculated through molecular dynamics (MD) simulation using the developed EAM potential and then verified these properties with the help of DFT analysis in order to examine the performance of the potential. The presence of some even peaks of BaPd2 in virtual XRD spectra using MD simulation has been justified by DFT analysis. Slight deviations in melting points calculation at different compositions of the Pd–Ba alloy system have been observed. Higher Ba–Pd interaction using radial distribution characteristics and slower kinetics for inter-diffusion through diffusional characteristics study of BaPd2 have been reported using MD simulation with the developed EAM potential. In spite of some discrepancies due to deficiency in the potential, a closer agreement between MD and DFT analysis has been observed.
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