Based on experimental results that VH0.81/MgH2 interface was found during the process of mechanically milling MgH2+5at.%V nanocomposite, H atoms diffusion and adsorption properties of MgH2-V systems have been investigated by using a first-principles plane-wave pseudopotential method based on the density functional theory. The results are as follows. When VH/MgH2 interface is formed due to V alloying MgH2 phase, the vacancy formed by H atoms near VH phase region is more stable than that without V alloying, while vacancy near MgH2 phase region is less stable than that without V alloying. During the process of H atoms diffusion after V alloying, the max migration barrier energy of H atoms in MgH2-V systems is reduced compared with that of MgH2 phase, which means that H atoms diffuse easily. When H diffuses into VH from MgH2 across VH/MgH2 interface, among three substitutions such as the replacement of H for V vacancy, or interstitial site or V atoms, the replacement of H for V vacancy has the strongest diffusion ability, next interstitial site, and finally V atoms site. As far as H adsorbed on different surfaces of VH phase is concerned, physical adsorption is carried out more easily than chemical adsorption, and the behavior of H atoms adsorbed on the surface near VH phase region can be found more easily than that near MgH2 phase region.
ZHOU DianWu1,2, LIU JinShui3 & PENG Ping3 1 State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082, China
