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In order to improve our understanding of hydrogen embrittlement occurring in Ti 1 - x Al x alloys, we calculated the equilibrium structure and the elastic constants of bulk Ti, Al, the ordered alloy 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 Ti 1 - x Al 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.
Physical Review B – American Physical Society (APS)
Published: Apr 15, 1995
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