Journal
ACTA MATERIALIA
Volume 57, Issue 14, Pages 4102-4108Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2009.05.006
Keywords
Tracer diffusion of Mg, Si, Cu; Activation energy and diffusion pre-factor; Dilute aluminum alloys; Density-functional theory
Funding
- National Science Foundation (NSF) [DMR-0510180, DMR-0205232, DMR-9983532, DMR-0122638]
- US Department of Energy [DE-FG02-98ER 45721]
- US Automotive Materials Partnership (USAMP) through the US Council for Automotive Research (US-CAR) [07-1876]
- Materials Simulation Center
- Pennsylvania State University
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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. Published by Elsevier Ltd. on behalf of Acta Materialia Inc.
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