Prediction on Phase Stabilities of the Zr-H System from the First-Principles

• 作者: Miao Chen Wu Qin Yixuan Hu Yiren Wang Yong Jiang Xiaosong Zhou Shuming Peng Yibei Fu
• 来源期刊: 金属学报（英文版）
• 年，卷（期）: 2021,（4）
• 页码范围: 514-522
• 页数: 9页
• 语种: 英文

摘要

Basic fundamentals governing the hydrogenation of Zr and its alloys have both theoretical and practical importance.In this work,first-principles calculations have been performed to evaluate the relative stabilities of various possible phases in ZrHx (x =1-2) under different temperatures and pressures.It was predicted that fct-γ and e phases with various different H-atom configurations can be energetically favorable for ZrHx (x=1,1.25 and 1.5),while ZrH1.75 and ZrH2 prefer fct-e phase only.Fcc-δ phase is less favored in energy at any H concentrations,but can be mechanically stable in some cases.The thermodynamically stable and metastable phase stability diagrams were then constructed for a wide temperature and H concentration range,to predict the environment-dependent formation of ZrHx during hydrogenation.