Plasma and Fusion Research
Online ISSN : 1880-6821
ISSN-L : 1880-6821
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Interstitial Diffusion of C Interacting with Ambient H in Tungsten Crystals
Daiji KATOHirotomo IWAKIRIKazunori MORISHITATakeo MUROGA
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2011 Volume 6 Pages 2405062

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Abstract

Negative binding energies between interstitial C (octahedral) and H (tetrahedral) in a bulk crystal of W (bcc) were obtained with the first-principle calculations, which indicate repulsive interaction in the interstitial C-H pair. The electron cloud associated to the each interstitial atom was analyzed with Bader's method. This analysis gives negative fractional charges of −0.35 and −0.37 for the interstitial C and H, respectively, supporting the repulsive interaction between them. Interstitial diffusion of C was studied including influences of ambient H atoms in the mean field approximation and the ergodic assumption. The calculated diffusion coefficients are significantly increased by the repulsive interaction with the H atoms.

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© 2011 by The Japan Society of Plasma Science and Nuclear Fusion Research
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