The discrete variational method (DVM)and cluster model are used to study the electronic structure and atomic configuration of the hydrogen-vacancy complex in iron.The optimum location of hydrogen atom in the monovacancy in iron is determined by minimizing the total energy and the bond characteristic between hydrogen and iron atoms is analyzed Meanwhile, the positron annihilation characteristics of the hydrogen -vacancy complex is also calculated.
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| [6] | WanFarong,ZhuXiaofeng,XiaoJimei,YuanYi．ActaPhysSin,1990:39:1093(inChinese)2RosenA,EllisDE,AdachiH,AverillFW．JChemPhys,1976 |
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