Environment-dependent phase stabilities of titanium hydrides: First-principles prediction

作者：Chunlei Shen, Yi Liu, Yuxiang Gong, Zhengqing Liu, Yong Jiang, Canhui Xu, Xiaosong Zhou, Xinggui Long · 发表于：Transactions of Nonferrous Metals Society of China · 年份：2023 · DOI：10.1016/s1003-6326(23)66314-9 · 被引用次数：7 · 研究领域：Nuclear Materials and Properties、Hydrogen Storage and Materials、Fusion materials and technologies

Various phases of TiHx (x=1−2) were constructed, with all possible H-atom configurations being considered. The first-principles energetics calculations were performed to evaluate their formation preference and mechanical and thermodynamic stabilities. All the results were then combined to construct the stable and metastable phase stability diagrams of TiHx. It is suggested that many stable and metastable TiHx phases have very comparable formation energies and thus are likely to co-exist. Their relative stabilities are strongly depended on temperature (T) and the partial pressure of hydrogen (p(H2)). Over the entire T and p(H2) range of interest, γ-TiH and γ-TiH2 are the only two stable phases. ɛ-TiH, γ-TiH1.5, ɛ- and δ-TiH1.75, and ɛ-TiH2 can possibly present as metastable phases. These metastable phases are all mechanically stable, and have a thermodynamic tendency to continuously absorb or release H until reaching the equilibrium phases of γ-TiH2 or γ-TiH.