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First-Principles Calculation of Self-Diffusion Coefficients

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


Book ID
120249521
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
201 KB
Volume
100
Category
Article
ISSN
0031-9007

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πŸ“œ SIMILAR VOLUMES


First principles impurity diffusion coef
✍ M. Mantina; Y. Wang; L.Q. Chen; Z.K. Liu; C. Wolverton πŸ“‚ Article πŸ“… 2009 πŸ› Elsevier Science 🌐 English βš– 436 KB

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