The study of defect structure in tungsten: Rotation and migration property for the self-interstitial atoms

•The new steady dumbbell state was proved by the calculation of rotation procedure from to .•The energy gap between to was only 0.06eV.•The minimum uniaxial strain modulus M[11h] was 518Gpa which gave the strongest evidence to the new SIA . Irradiation damage research is one of the basic issues to s...

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Bibliographic Details
Published in:Fusion engineering and design 2017-11, Vol.124, p.1122-1126
Main Authors: Wen, Shu long, Zhang, Hong, He, Kai Hui, Yang, Xin Sheng, Cui, Hui Na, Pan, Min, Huang, Zheng, Zhao, Yong
Format: Article
Language:English
Subjects:
Atomic structure
Chemical synthesis
Crystal defects
First principles
Free energy
Fusion
Heat conductivity
Heat of formation
Migration
Radiation damage
Rotation
SIAs
Tungsten
Uniaxial modulus
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Summary:•The new steady dumbbell state was proved by the calculation of rotation procedure from to .•The energy gap between to was only 0.06eV.•The minimum uniaxial strain modulus M[11h] was 518Gpa which gave the strongest evidence to the new SIA . Irradiation damage research is one of the basic issues to solve the application of first-wall materials in fusion engineering. The diffusion and recovery of the defects can greatly affect the performance of the materials in fusion. The rotation stability, complex migration processes and the uniaxial strain modulus M[ijk] of the self-interstitial atoms (SIAs) in defect structures of tungsten were investigated by the first-principle method. It was found that the dumbbell had a lower formation energy than dumbbell. Further confirmation has been done from the uniaxial strain that the uniaxial modulus M[11h] has a minimum value of 518Gpa in crystal tungsten. It demonstrated that the stress field played an important role to the SIA dumbbells. Nevertheless, the calculation indicated that the SIA would be the key subject in finishing the complex migration in evolution of irradiation defects.
ISSN:0920-3796
1873-7196
DOI:10.1016/j.fusengdes.2017.02.086