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by tiger-paw
Mon Jun 23, 2008 5:29 pm
Forum: VTSTTools
Topic: zero diffusion/exhange barrier for an insolvable atom
Replies: 1
Views: 6053

zero diffusion/exhange barrier for an insolvable atom

Hi folks, If a foreign atom cannot dissolve into host lattice, can I still employ NEB to calculate on diffusion barrier? I am calculating Y-Vac pair in a bcc lattice. The Y-Vac pair are originally sitting by 1/2[111] distance in the large bcc supercell before relaxation. To be more specific, in the ...