TY - JOUR
T1 - Effects of transmutation elements in tungsten
AU - Zhao, Qiang
AU - Zhang, Zheng
AU - Huang, Mei
AU - Ouyang, Xiaoping
N1 - Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/5
Y1 - 2019/5
N2 - Tungsten (W) is widely considered as the most promising plasma facing material (PFM), which will be used in nuclear fusion devices. Due to the transmutation reaction caused by the fusion neutron irradiation, transmutation elements (such as Re, Os, and Ta) are generated in the W-based PFM during the operation of nuclear fusion devices. In this paper, transmutation elements effects on mechanical properties of the W and the behavior of hydrogen/helium (H/He) atom in the W were investigated by using the first-principles calculation method. The results show that the ductility of the W is enhanced by transmutation elements if dislocation and other defects were ignored, while mechanical properties of the W incompletely depend on transmutation elements content. Compared with the pure W, the formation energy of the H/He in the W is reduced by transmutation elements, but the most favorable sites of the H/He in the W is not changed. Except for a repulsion between Ta and He in the W, the H/He in the W is attracted by transmutation elements. In addition, transmutation elements can change the best diffusion path of the H/He in the W and increase the diffusion rate of the H/He in W. This study provides a theoretical basis for the Tungsten (W) application, and further study on the effects of transmutation elements in the W will be needed.
AB - Tungsten (W) is widely considered as the most promising plasma facing material (PFM), which will be used in nuclear fusion devices. Due to the transmutation reaction caused by the fusion neutron irradiation, transmutation elements (such as Re, Os, and Ta) are generated in the W-based PFM during the operation of nuclear fusion devices. In this paper, transmutation elements effects on mechanical properties of the W and the behavior of hydrogen/helium (H/He) atom in the W were investigated by using the first-principles calculation method. The results show that the ductility of the W is enhanced by transmutation elements if dislocation and other defects were ignored, while mechanical properties of the W incompletely depend on transmutation elements content. Compared with the pure W, the formation energy of the H/He in the W is reduced by transmutation elements, but the most favorable sites of the H/He in the W is not changed. Except for a repulsion between Ta and He in the W, the H/He in the W is attracted by transmutation elements. In addition, transmutation elements can change the best diffusion path of the H/He in the W and increase the diffusion rate of the H/He in W. This study provides a theoretical basis for the Tungsten (W) application, and further study on the effects of transmutation elements in the W will be needed.
KW - First-principles calculation
KW - Mechanical properties
KW - Plasma facing material
KW - Transmutation elements
KW - Tungsten
UR - https://www.scopus.com/pages/publications/85062368161
U2 - 10.1016/j.commatsci.2019.03.002
DO - 10.1016/j.commatsci.2019.03.002
M3 - 文章
AN - SCOPUS:85062368161
SN - 0927-0256
VL - 162
SP - 133
EP - 139
JO - Computational Materials Science
JF - Computational Materials Science
ER -