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Effect of Vacancies on Hydrogen Mobility and Trapping in Elemental Fe and Cr: A DFT and kMC Study
Hydrogen-vacancy interactions play an important role in governing hydrogen transport and embrittlement in body-centered cubic (BCC) metals. In this study, a multiscale approach combining density functional theory (DFT) and kinetic Monte Carlo (kMC) simulations is employed to investigate hydrogen beh
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