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First-principles calculations of impurity diffusion activation energies in Al

โœ Scribed by Sandberg, Nils; Holmestad, Randi


Book ID
120545811
Publisher
The American Physical Society
Year
2006
Tongue
English
Weight
79 KB
Volume
73
Category
Article
ISSN
1098-0121

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Calculation of impurity diffusivities in
โœ Shenyan Huang; Daniel L. Worthington; Mark Asta; Vidvuds Ozolins; Gautam Ghosh; ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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,