First-principles study of self-diffusion in hcp Mg and Zn
作者： S Ganeshan , LG Hector Jr , Z-K Liu , None
DOI: 10.1016/J.COMMATSCI.2010.08.019
关键词: Anisotropy 、 Diffusion (business) 、 Local-density approximation 、 Chemistry 、 Saddle point 、 Condensed matter physics 、 Direct method 、 Self-diffusion 、 Density functional theory 、 Diffusion Anisotropy 、 Thermodynamics
摘要: … image nudged elastic band (CI-NEB) method to compute self-diffusion coefficients in silicon. … For each of the n + 1 supercells the forces on all atoms were computed with VASP. …
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