Effect of carbon on behavior of helium in vanadium: A first-principles investigation

被引：0
作者：
Hua, Juan [1 ]
Li, Ying [1 ]
Liu, Yue-Lin [1 ]
Zhao, Ming-Wen [2 ,3 ]
Liu, Xiang-Dong [2 ,3 ]
机构：
[1] Yantai Univ, Dept Phys, Yantai 264005, Peoples R China
[2] Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China
[3] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2018年 / 32卷 / 01期
基金：
中国国家自然科学基金;
关键词：
Vanadium; vacancy; first-principles calculations; MOLECULAR-DYNAMICS; ELECTRON-GAS; ALLOYS; IRON; IMPURITIES; DIFFUSION;
D O I：
10.1142/S0217979217502691
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
By using the first-principles calculations, we studied the effect of carbon (C) on the behaviors of helium (He) in vanadium (V). The results show that C can effectively reduce the solubility of He in bulk V. Compared with defect-free V bulk, the C-vac complex reduces the charge density around it, which makes it act as a trapping center and promotes He nucleation. The maximum number of He atoms trapped by the C-vac complex is five. Furthermore, the interaction between He and the C-vac complex is slightly stronger than that in a C-free vacancy, which indicates that C could increase the trapping ability of vacancy to He atom. Based on the above results, we conclude that C has a certain influence on the dissolution and the trapping behaviors of He in V.
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页数：11
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