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Stability and elastic properties of hydrogen-loaded Ti 1 - x Al x alloys: An ab initio study

Stability and elastic properties of hydrogen-loaded Ti 1 - x Al x alloys: An ab initio study 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Stability and elastic properties of hydrogen-loaded Ti 1 - x Al x alloys: An ab initio study

Physical Review B , Volume 51 (15) – Apr 15, 1995
16 pages

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Publisher
American Physical Society (APS)
Copyright
Copyright © 1995 The American Physical Society
ISSN
1095-3795
DOI
10.1103/PhysRevB.51.9569
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Apr 15, 1995

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