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First-principles thermodynamic calculations of diffusion characteristics of impurities in γ-iron

✍ Scribed by Tsuru, T.; Kaji, Y.


Book ID
122533846
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
467 KB
Volume
442
Category
Article
ISSN
0022-3115

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Calculation of impurity diffusivities in
✍ Shenyan Huang; Daniel L. Worthington; Mark Asta; Vidvuds Ozolins; Gautam Ghosh; 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 465 KB

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,