Article : texte imprimé

Calculation of impurity diffusivities in α-Fe using first-principles methods

Shenyan Huang, Auteur ; Daniel L. Worthington, Auteur ; Mark Asta, Auteur |

Dans Acta materialia (Vol. 58 N° 6, Avril 2010)

Self- and impurity diffusivities in body-centered-cubic (bcc) iron have been calculated within the formalisms of harmonic transition-state theory and the Le Claire nine-frequency model for vacancy-mediated diffusion. The approach combines first-[...]

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