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- W2054190686 abstract "We report on the development of an angular-dependent interatomic potential for hydrogen and the aluminum-hydrogen system. The potential reproduces properties of diatomic hydrogen gas, accurate solution energies of hydrogen atoms in crystalline Al, the energetic preference of the tetrahedral interstitial site occupation over octahedral, the hydrogen diffusion barrier in Al, and a number of other properties. Some of the results predicted by the potential have been tested by molecular dynamics simulations. It is suggested that the new potential can be used in atomistic simulations of the effect of dissolved hydrogen on deformation and fracture of Al, a problem which is relevant to hydrogen-induced degradation of Al alloys." @default.
- W2054190686 created "2016-06-24" @default.
- W2054190686 creator A5033721557 @default.
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- W2054190686 date "2010-10-22" @default.
- W2054190686 modified "2023-09-23" @default.
- W2054190686 title "Angular-dependent interatomic potential for the aluminum-hydrogen system" @default.
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- W2054190686 doi "https://doi.org/10.1103/physrevb.82.144115" @default.
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