Promising Ti-Al-based materials obtained by «hydride technology» intended for hydrogen energetics

In this work, Ti-H compounds were studied by means of ATAT, USPEX codes equipped with the QE and VASP interface. The forecast estimation allowed revealing a number of stable and geometrically optimized hydrides having various atomic compositions: Ti₆H₂, Ti₅H₃, Ti₅H₂, Ti₄H₃, Ti₃H₅ of a simple triclinic group, and highly symmetric alloys TiH₂, Ti₂H₂, Ti₆H₂, Ti₃H₅. The stability of the hydrides was evaluated by means of calculations from first-principles and the convex hull method. Model estimations of the mechanical characteristics showed that the hydrides having a low mass density belonged to high-strength compounds. The identified hydrides could be included into the reference base of Ti-H compounds. The possibility of obtaining Ti-Al-based alloys supplemented with Sc, Y, Dy, Ho additives by the “Hydride technology” was considered. The lamellar structure formation when adding 2 at.% of Sc, Y to Ti-50Al (at.%) was detected. Isotypic compounds Y₆Ti₄Al₄₃, Dy₆Ti₄Al₄₃, Ho₆Ti₄Al₄₃ were formed when adding 2 at.% of Y, Dy, Ho to Ti-50Al (at.%). The values of microhardness and electrical resistance were provided.

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