National Nature Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51501063, 51301066, 51371080]; Hunan Provincial Natural Science Foundation of ChinaNatural Science Foundation of Hunan Province [12JJ5014]; Chinese National Fusion Project for ITER [2013GB114001]; National Magnetic Confinement Fusion Science Program of China [2014GB104002]; Strategic Priority Research Program of the Chinese Academy of SciencesChinese Academy of Sciences [XDA03030100]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11304324]
机构署名：
本校为第一机构
院系归属：
理学院
摘要：
In order to elucidate the role of solutes in vanadium alloys, the solute diffusions and the interactions of solute-solute and solute-vacancy have been investigated by means of the first-principles calculations. It is shown that large solutes are energetically favorable to combine with adjacent solute and to form the solute-solute nearest-neighbor pairs. In order to obtain qualitative understanding, the charge density differences for some special solute-solute binding are plotted to analyze the bonding interaction between solute atom and their nearest-neighbor host atoms. The solute-solute bind...
