Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1498908 | Scripta Materialia | 2012 | 4 Pages |
Abstract
The impurity diffusivities (D) of the 5d transition metal solutes, Ta–Au, in α-Fe have been computed within a framework combining density-functional-theory calculations, harmonic transition-state theory, the Le Claire nine-frequency model and semi-empirical corrections for magnetic disorder. The calculated diffusion constants show a trend vs. atomic number featuring minimum values corresponding to Re and Os, at the center of the transition metal series. The results for D are correlated with minima and maxima in the magnitudes of the solute–vacancy binding energy and migration energy, respectively.
Related Topics
Physical Sciences and Engineering
Materials Science
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Authors
Hong Ding, Shenyan Huang, Gautam Ghosh, Peter K. Liaw, Mark Asta,