Based on the density functional theory, we calculated the structures of the two main possible self-interstitial atoms（SIAs） as well as the migration energy of tungsten（W） atoms. It was found that the difference of...Based on the density functional theory, we calculated the structures of the two main possible self-interstitial atoms（SIAs） as well as the migration energy of tungsten（W） atoms. It was found that the difference of the 110 and 111 formation energies is 0.05–0.3 e V. Further analysis indicated that the stability of SIAs is closely related to the concentration of the defect. When the concentration of the point defect is high, 110 SIAs are more likely to exist, 111 SIAs are the opposite. In addition, the vacancy migration probability and self-recovery zones for these SIAs were researched by making a detailed comparison. The calculation provided a new viewpoint about the stability of point defects for selfinterstitial configurations and would benefit the understanding of the control mechanism of defect behavior for this novel fusion material.展开更多
基金Project supported by the Fundamental Research Funds for the Central Universities of Ministry of Education of China(Grant Nos.A0920502051411-5 and2682014ZT30)the Program of International Science and Technology Cooperation,China(Grant No.2013DFA51050)+6 种基金the National Magnetic Confinement Fusion Science Program,China(Grant Nos.2011GB112001 and 2013GB110001)the National High Technology Research and Development Program of China(Grant No.2014AA032701)the National Natural Science Foundation of China(Grant No.11405138)the Southwestern Institute of Physics Funds,Chinathe Western Superconducting Technologies Company Limited,Chinathe Qingmiao Plan of Southwest Jiaotong University,China(Grant No.A0920502051517-6)the China Postdoctoral Science Foundation(Grant No.2014M560813)
文摘Based on the density functional theory, we calculated the structures of the two main possible self-interstitial atoms（SIAs） as well as the migration energy of tungsten（W） atoms. It was found that the difference of the 110 and 111 formation energies is 0.05–0.3 e V. Further analysis indicated that the stability of SIAs is closely related to the concentration of the defect. When the concentration of the point defect is high, 110 SIAs are more likely to exist, 111 SIAs are the opposite. In addition, the vacancy migration probability and self-recovery zones for these SIAs were researched by making a detailed comparison. The calculation provided a new viewpoint about the stability of point defects for selfinterstitial configurations and would benefit the understanding of the control mechanism of defect behavior for this novel fusion material.
