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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 ofmonovacancy jump rates in crystalline solids at temperatures well belowmelting. Color-diffusion applied to monovacancy migration entails that onelattice atom (colored-atom) is accelerated toward the neighboring defect-siteby an external constant force F. Considering bcc molybdenum between 1000 and2800 K as a model system, NE-AIMD results show that the colored-atom jump ratek_{NE} increases exponentially with the force intensity F, up to F values farbeyond the linear-fitting regime employed previously. Using a simple model, wederive an analytical expression which reproduces the observed k_{NE}(F)dependence on F. Equilibrium rates extrapolated by NE-AIMD results are inexcellent agreement with those of unconstrained dynamics. The gain incomputational efficiency achieved with our approach increases rapidly withdecreasing temperatures, and reaches a factor of four orders of magnitude atthe lowest temperature considered in the present study.

Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics