Structural stability and mechanical property of PdH and PdCuH phases

• 作 者: CaiWei;F.T.Kong;H.R.Gong;
• 机 构: State Key Laboratory of Powder Metallurgy,Central South University,Changsha,Hunan 410083,China
• 出 处: 第十二届国际凝聚态理论与计算材料学会议(The 12th International Conference on Con
• 发表日期: 2013年期

　　First-principles calculation reveals that PdCuHx phases are energetically more favorable with lower heats of formation than corresponding PdHx when O≤x<0.105,while PdHx phases become relatively more stable when x>0.105.Calculation also shows that the volume expansion of PdCuH phase is smaller than PdH at low H concentrations,suggesting that the addition of Cu in Pd could reduce hydrogen embrittlement.