First‐Principles Investigation of Pd Content Effects on PdCu Alloy Properties

Abstract This study systematically investigates the impact of varying Pd content (0 at% to 50 at%) on the mechanical stability, elastic properties, and electronic structure of PdCu alloys using first‐principles calculations based on density‐functional theory. The results reveal that increasing Pd content leads to a linear increase in lattice constant and a decrease in structural stability, as indicated by binding energy and enthalpy of formation. Elastic modulus variations with Pd content are nonlinear, with distinct trends at low (<20 at%), intermediate (20–40 at%), and high (>40 at%) Pd contents. The electronic structure analysis shows that the bonding electrons are mainly concentrated between ‐5 and 0 eV, with resonance peaks contributed by Cu 3d and Pd 4d orbitals. Increasing Pd content elevates the density of states at the Fermi level, correlating with reduced structural stability. These findings provide insights into the composition–structure–performance relationships of PdCu alloys, crucial for their application in extreme environments.