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- W2069605844 abstract "In order to improve our understanding of hydrogen embrittlement occurring in ${mathrm{Ti}}_{1mathrm{ensuremath{-}}mathit{x}}$${mathrm{Al}}_{mathit{x}}$ alloys, we calculated the equilibrium structure and the elastic constants of bulk Ti, Al, the ordered alloy ${mathrm{Ti}}_{3}$Al, as well as their hydrides, using the ab initio density-functional formalism. Complementary results of calculations for ordered systems, substitutional impurities, and small clusters reproducing defect geometries show that hydrogen loading leads to a reduction of the shear modulus of ${mathrm{Ti}}_{1mathrm{ensuremath{-}}mathit{x}}$${mathrm{Al}}_{mathit{x}}$ alloys. We found that on the electronic level, the softened shear response is reflected in a valence charge depletion in the (0001) planes of the Ti-based lattice, which occurs only when both Al and H are present. These results shed light on the problem of why fracture is facilitated upon hydrogen loading of metallic Ti containing Al impurities." @default.
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- W2069605844 date "1995-04-15" @default.
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- W2069605844 title "Stability and elastic properties of hydrogen-loaded<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Ti</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mi mathvariant=normal>−</mml:mi><mml:mi mathvariant=italic>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Al</mml:mi…" @default.
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- W2069605844 doi "https://doi.org/10.1103/physrevb.51.9569" @default.
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