The chemical ordering and local pressure dependence for truncated octahedron PdAuRh nanoalloys

Abstract

Abstract The optimal chemical ordering configurations of 38-atom trimetallic PdnAu(32−n)Rh6 nanoalloys with truncated octahedron (TO) geometry were determined through Monte Carlo Basin-Hopping algorithm employing the Gupta potential, followed by local relaxations. Variations in mixing energy were assessed to compare relative stability, revealing the lowest excess energy at Pd16Au16Rh6 composition at the Gupta level. Furthermore, a comprehensive analysis of local atomic pressure was conducted, exploring the factors influencing these pressures.