期刊
PHYSICAL REVIEW B
卷 84, 期 2, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.024116
关键词
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资金
- [21760077]
- [23246025]
- [22102003]
- [22656030]
- Grants-in-Aid for Scientific Research [23246025, 21760077, 22102003] Funding Source: KAKEN
Here we demonstrate and characterize the H-diffusion behavior around a screw dislocation in body-centered cubic (bcc) alpha-Fe by performing path-integral molecular dynamics modeling and adopting an ab initio-based potential. Counterintuitively, our results indicate that the H diffusivity along the dislocation line is significantly lower than lattice diffusion. Thus, the fast pipe diffusion does not occur for H in alpha-Fe.
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