Abstract
First principles calculation based on density functional theory is used to comparatively investigate phase stability, elastic properties, and electronic structures of PdH and PdCuH phases with various H concentrations. Calculation shows that PdCuHx phases possess smaller heats of formation than corresponding PdHx as 0 ≤ x < 0.105, whereas PdHx phases are energetically more stable when x exceeds 0.105. It is also revealed that the volume expansion of PdCuH phase as a result of H addition is smaller than that of PdH at low H concentrations, implying that the alloying of Cu could lower hydrogen embrittlement of PdH. Furthermore, it is indicated that Cu should have an important effect of solid-solution strengthening in the Pd lattice, and the PdCuH phase has bigger E, G, and G/B values than PdH. The calculated results are discussed in terms of electronic structures, and are in good agreements with experimental observations in the literature.
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