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Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibriumab initiomolecular dynamics
2016
Physical review B
We revisit the color-diffusion algorithm [P. C. Aeberhard et al., Phys. Rev. Lett. 108, 095901 (2012)] in nonequilibrium ab initio molecular dynamics (NE-AIMD), and propose a simple efficient approach for the estimation of monovacancy jump rates in crystalline solids at temperatures well below melting. Color-diffusion applied to monovacancy migration entails that one lattice atom (colored-atom) is accelerated toward the neighboring defect-site by an external constant force F. Considering bcc
doi:10.1103/physrevb.93.094305
fatcat:k7qhhy4ykvgqbdrqy245ccr7by