Solute/impurity diffusivities in bcc Fe: A first-principles study
โ Scribed by Zhang, Chong; Fu, Jie; Li, Ruihuan; Zhang, Pengbo; Zhao, Jijun; Dong, Chuang
- Book ID
- 125827961
- Publisher
- Elsevier Science
- Year
- 2014
- Tongue
- English
- Weight
- 783 KB
- Volume
- 455
- Category
- Article
- ISSN
- 0022-3115
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Self-and impurity diffusivities in body-centered-cubic (bcc) iron have been calculated within the formalisms of harmonic transitionstate theory and the Le Claire nine-frequency model for vacancy-mediated diffusion. The approach combines first-principles calculations of vacancy formation, migration,
For many years trapping of hydrogen by solutes has been proposed as one of the mechanisms to mitigate hydrogen embrittlement in steels. In the 1980s, Myers et al. reported strong hydrogen trapping around yttrium centers in a-Fe with trapping energies of around ร0.7 to ร0.9 eV. To date, this is one o