On the mechanism of sulfur fast diffusion in 3-D transition metals

The origin of abnormally fast diffusion of sulfur in face-centered cubic (fcc) nickel was investigated within an ab initio band structure calculation approach. A vacancy-mediated model of substitutional impurity diffusion with first-principles calculated parameters was used to determine the diffusio...

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Veröffentlicht in:	Acta materialia 2014-04, Vol.67, p.95-101
Hauptverfasser:	Lomaev, I.L., Novikov, D.L., Okatov, S.V., Gornostyrev, Yu.N., Cetel, A., Maloney, M., Montero, R., Burlatsky, S.F.
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminum DFT Diffusion Diffusion coefficient Diffusion rate Electronic structure Impurity diffusion Mathematical models Nickel Sulfur Three dimensional
Online-Zugang:	Volltext
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