The Effect of Vanadium Doping on Carbon Behavior in Tungsten: A First‐Principle Study

• Published in: Crystal research and technology (1979) 2022-05, Vol.57 (5), p.n/a
• Main Authors: Chen, Xi, Wang, Xianqu, Zhang, Xin, Xu, Yuhong, Lei, Guangjiu, Cui, Zilin, Li, Heng, Zhu, Yiqin, Hu, Jun, Geng, Shaofei, Liu, Qijun, Ni, Yuxiang, Liu, Haifeng, Huang, Jie, Liu, Hai, Cheng, Jun, Tang, Changjian
• Format: Article
• Language: English
• Subjects: diffusion properties; electronic properties; first‐principle calculation; mechanical properties; W‐V‐C alloys
• ISSN: 0232-1300; 1521-4079
• DOI: 10.1002/crat.202100182

Using density functional theory based on first‐principles and selecting W15V1${{\rm{W}}_{15}}{{\rm{V}}_1}$ structure to replace WV${\rm{WV}}$ alloy, the electronic properties and mechanical properties of W15V1${{\rm{W}}_{15}}{{\rm{V}}_1}$ and W15V1C${{\rm{W}}_{15}}{{\rm{V}}_1}{\rm{C}}$ are investigated in this paper. These properties are compared to investigate the effect of radiation of carbon (C) impurity on W15V1${{\rm{W}}_{15}}{{\rm{V}}_1}$ lattice when WV${\rm{WV}}$ alloy is applied as plasma facing materials in a nuclear fusion device. It is found that carbon impurity can greatly improve the ductility of tungsten (W) metal and tungsten vanadium (WV) alloy in the W15V1${{\rm{W}}_{15}}{{\rm{V}}_1}$ lattice. For further research, solution energy of one C atom at different positions in W15V1${{\rm{W}}_{15}}{{\rm{V}}_1}$ lattice is also calculated in this paper. It is found that in the W15V1${{\rm{W}}_{15}}{{\rm{V}}_1}$ lattice, the C atom is more energetically favorable sitting at the octahedral interstitial site nearest to V atom, with solution energy of 1.25 eV. The diffusion, electronic and mechanical properties of carbon impurity in pure W and W15V1 are investigated in this work. The carbon impurity is more favorable sitting at octahedral interstitial site nearest to V atom. And carbon impurity can greatly improve the ductility of W and W15V1.