期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 153, 期 -, 页码 473-478出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2018.07.023
关键词
Kinetic Monte Carlo; Diffusion; Irradiation; Grain boundary; Sink strength; Elasticity
资金
- CEA transverse project for advanced materials
Object kinetic Monte Carlo and finite-element calculations have been used to calculate the sink strength of low-angle symmetric tilt grain boundaries (STGBs) in Cu. It is shown that saddle point anisotropy of vacancies increases their absorption by STGBs, making these interfaces nearly neutral sinks. The continuous model, which includes point defect anisotropy at saddle point, is able to reproduce OKMC calculations, provided the exact value of the diffusion tensor is retained. The use of elastodiffusion tensor is not valid, due to the large strains (epsilon similar to 10(-2)) created by STGBs. The low numerical cost of the continuous model could allow for a more systematic investigation of radiation tolerance due to interfaces.
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