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First principles impurity diffusion coefficients

✍ Scribed by M. Mantina; Y. Wang; L.Q. Chen; Z.K. Liu; C. Wolverton

Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 436 KB
Volume: 57
Category: Article
ISSN: 1359-6454
DOI: 10.1016/j.actamat.2009.05.006

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✦ Synopsis

We report the prediction of impurity diffusion coefficients entirely from first principles, using density-functional theory (DFT) calculations. From DFT we obtain all microscopic parameters in the pre-factor and activation energy of impurity diffusion coefficients: (i) the correlation factor through a five frequency model, (ii) the impurity jump frequency within the framework of transition state theory and (iii) the free energies of vacancy formation and vacancy-solute binding. Specifically, we calculate the impurity diffusion coefficients of Mg, Si and Cu in dilute face-centered cubic Al alloys. The results show excellent agreement with experimental data. We discuss the factors contributing to the trends in diffusivities of these impurities.

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