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Charge state and hydrogen diffusion in Ti-based alloys

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Abstract

The electronic structure, charge state, and hydrogen diffusion in icosahedral Ti-based alloys have been investigated by the methods based on the density-functional theory. The charge state of the hydrogen atom in Ti36Zr32Ni13 has been determined for different types of tetrahedral voids. The charge state of hydrogen atoms in Ti36Zr32Ni13, Ti36Hf32Ni13, and Ti48Zr8Fe18 is calculated for the ratio H/M = 1.7, where H is the number of hydrogen atoms and M is the number of metal atoms. It is established that hydrogen atoms in all objects studied are in an almost neutral state. The hydrogen diffusion coefficient is determined for Ti36Zr32Ni13.

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Authors and Affiliations

  1. Moscow State Institute of Steel and Alloys, Leninskiĭ pr. 4, Moscow, 119049, Russia

    A. Yu. Morozov, E. I. Isaev & Yu. Kh. Vekilov

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  1. A. Yu. Morozov
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  2. E. I. Isaev
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  3. Yu. Kh. Vekilov
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Correspondence to E. I. Isaev.

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Original Russian Text © A.Yu. Morozov, E.I. Isaev, Yu.Kh. Vekilov, 2007, published in Kristallografiya, 2007, Vol. 52, No. 6, pp. 1011–1015.

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Morozov, A.Y., Isaev, E.I. & Vekilov, Y.K. Charge state and hydrogen diffusion in Ti-based alloys. Crystallogr. Rep. 52, 975–979 (2007). https://doi.org/10.1134/S1063774507060077

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