First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten

다국어 초록 (Multilingual 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 shows that the V‐alloying can decrease the strength and improve the ductility of pure W. In addition, the H impurity further enhances this situation. Besides, the effect of H impurity on pure W is greater than W15V structure. The results of this study offer a useful database for the research of W‐based alloys for plasma facing materials (PFMs).
The hydrogen diffusion, mechanical properties, and electron structure of H doped W15V structure are investigated by the first‐principles method. The H atoms prefer occupying tetrahedral interstitial sites, and the doping of V exhibits the trapping effect of H. Besides, the effect of H impurity on pure W is greater than on W‐V structure.