Aupdagpt Noble High Entropy Alloy and its Surface: A Density Functional Theory Study

Abstract

The fundamental properties of AuPdAgPt alloy and its low index surfaces are studied with density functional theory calculation. AuPdAgPt alloy shows good thermodynamic stability with negative formation enthalpy and cohesive energy. Charge transfer between solutes within AuPdAgPt alloy is confirmed, and Pt atom is the main electrons donor, while Pd atom is the main electrons acceptor. The local structural disorder in AuPdAgPt surface layer is stronger than it in bulk. Moreover, the work function of AuPdAgPt surfaces is small compared with that of Au, Pd and Pt.