Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 153, Issue -, Pages 473-478Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2018.07.023
Keywords
Kinetic Monte Carlo; Diffusion; Irradiation; Grain boundary; Sink strength; Elasticity
Categories
Funding
- CEA transverse project for advanced materials
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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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