Object Kinetic Monte Carlo simulation of hydrogen clustering behaviour with vacancies in tungsten

JOURNAL OF NUCLEAR MATERIALS

卷:526

Article

Meng, Chao^1,2  Wang, Lifang³  Xu, Ke^1,2  Hao, Jiannan^1,2  Zhou, Hong-bo^1,2  Shu, Xiaolin^1,2  Jin, Shuo^1,2  Liang, Linyun²  Lu, Guang-Hong¹  Becquart, C. S.⁴ 

[1] Beihang Univ, Dept Phys, Beijing 100191, Peoples R China

[2] Beihang Univ, Beijing Key Lab Adv Nucl Mat & Phys, Beijing 100191, Peoples R China

[3] Inst Appl Phys & Computat Math, Beijing 100094, Peoples R China

[4] Univ Lille, CNRS, INRA, ENSCL,UMR 8207,UMET, F-59000 Lille, France

关键词: OKMC;    Hydrogen;    Vacancy clusters;    Tungsten;   

DOI  :  10.1016/j.jnucmat.2019.151768

来源: Elsevier

【 摘 要 】

We apply the Object Kinetic Monte Carlo method to simulate the hydrogen (H) clustering behaviour with large vacancy (V) clusters in tungsten. The main advantage of this method is to consider the temperature effects, large V clusters, and long-time evolution. It is thus a very useful tool to study the microstructure evolution of defects in irradiated materials covering from the atomic scale to mesoscale. Simulation results show that the number of trapped H atoms by V and V clusters decreases with the increase of temperature. This is expected because the de-trapping ability of H atoms increases when the temperature is increased. With the correction of the zero-point-energy in calculating binding energies, the present results show that the number of H atoms trapped by monovacancy decreases for all studied temperatures. We also found that the trapping ability of V clusters for H decreases with the increase of the sizes of V clusters, independent on temperature. The H concentration can largely affect the clustering behaviour of HmVn. When the H saturation concentration is reached, the clustering behaviour of HmVn is mainly determined by the sizes of V clusters. (C) 2019 Elsevier B.V. All rights reserved.

【 授权许可】

Free