2011 Volume 6 Pages 2405062
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.