2021
DOI: 10.1002/crat.202100115
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First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten

Abstract: Using the first‐principles method based on the density functional theory, hydrogen diffusion, electron structure, and mechanical properties of hydrogen impurity in W15V structure are investigated in this paper. It is found that in W‐V lattice the single H atom tends to be located in the tetrahedral interstitial site nearest to V atom with the solution energy of 0.614 eV. The calculation of energy barriers shows that the V doping can be helpful to trap H atoms near the V atom. The analysis of the elastic moduli… Show more

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Cited by 2 publications
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