Mechanical and electronic properties of A1−xBxHy (A and B=Ti, Zr, Hf) hydride alloys: A first-principles study

•β-Phase MH1.5[100] (M=Ti, Zr, Hf) are more stable than other possible structures.•Increasing H concentration in MHy induces the tetragonal distortion.•Ti0.75Hf0.25H1.5 and Zr0.75Hf0.25H1.5 exhibit the highest mechanical stability.•Systems considered in the present work are anisotropic and show a du...

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Veröffentlicht in:	Journal of Alloys and Compounds, 581:404-412 581:404-412, 2013-12, Vol.581, p.404-412
Hauptverfasser:	Dai, Yunya, Yang, Li, Nie, Jinlan, Fan, Kaimin, Peng, Shuming, Long, Xinggui, Zhou, Xiaosong, Bing, Wenzeng, Zu, Xiaotao, Gao, Fei
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculation Applied sciences Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron states Electronic properties Exact sciences and technology Fermi surface: calculations and measurements effective mass, g factor Hydride alloys Mechanical properties Mechanical properties and methods of testing. Rheology. Fracture mechanics. Tribology Metal hydrides Metals. Metallurgy Methods of electronic structure calculations Physics
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