Influence of Nickel Addition on the Stability, Trapping, and Diffusion Behaviour of Hydrogen in Vanadium: A First-Principles Investigation
Abstract:Hydrogen embrittlement causes deterioration of materials used in hydrogen energy systems. Alloying is an effective means for overcoming this issue. In this study, the first-principles calculation method was used to investigate the effects of alloying Ni on the stability, dissolution, trapping, and diffusion behaviour of interstitial/vacancy H atoms in V. The calculated phonon spectra and solution energies of the vacancy/interstitial H atoms revealed that the V–Ni phase was dynamically and thermodynamically sta… Show more
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