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 ZrH_x (x = 1–2) under different temperatures and pressures. It was predicted that fct-γ and ε phases with various different H-atom configurations can be energetically favorable for ZrH_x (x = 1, 1.25 and 1.5), while ZrH_1.75 and ZrH₂ prefer fct-ε 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 ZrH_x during hydrogenation.

控制Zr及其合金氢化的基本原理在理论和实践上均具有重要意义。在这项工作中，已经进行了第一性原理计算，以评估 在不同温度和压力下ZrH _x（x = 1-2）中各种可能相的相对稳定性。据预测，具有各种不同H原子构型的fct- γ和ε相在能量上对ZrH _x有利（x  = 1、1.25和1.5），而ZrH _1.75和ZrH ₂仅偏爱fct- ε相。Fcc- δ在任何H浓度下，相在能量上都不太受青睐，但在某些情况下可以保持机械稳定。然后在较宽的温度和H浓度范围内构建了热力学稳定和亚稳态的相稳定性图，以预测氢化过程中ZrH _x的环境依赖性形成。