most citedEffects of Li doping on H-diffusion in MgH: a first-principles study

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cond-mat.mtrl-sci2013★ 16 cited

Effects of Li doping on H-diffusion in MgH: a first-principles study

Wenmei Ming, Zhigang Zak Fang, Feng Liu

The effects of Li doping in MgH on H-diffusion process are investigated, using first-principles calculations. We have identified two key effects: (1) The concentration of H vac…