Diffusion of carbon in bcc Fe in the presence of Si | Zendy

Darko Simonovic | Zendy; Chaitanya Krishna Ande | Zendy; Andrew Ian Duff | Zendy; F. Syahputra | Zendy; Marcel H. F. Sluiter | Zendy

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Diffusion of carbon in bcc Fe in the presence of Si

Author(s) -

Darko Simonovic,

Chaitanya Krishna Ande,

Andrew Ian Duff,

F. Syahputra,

Marcel H. F. Sluiter

Publication year - 2010

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.81.054116

Subject(s) - diffusion , silicon , materials science , carbon fibers , density functional theory , chemical physics , activation energy , condensed matter physics , molecular physics , thermodynamics , chemistry , computational chemistry , physics , metallurgy , composite number , composite material

The interaction of interstitial carbon with substitutional silicon and the effect of this interaction on the diffusion of carbon within body-centered-cubic iron, are computed using electronic density-functional theory. Both the activation energy for diffusion and the diffusion prefactor are predicted. Good agreement is found for those cases where a comparison with experimental data is possible

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