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

16 citations · 16 across the 1 of their papers we have counts for

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cond-mat.mtrl-sci2015★ 16 cited

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

Davide G. Sangiovanni, Olle Hellman, Björn Alling +1

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 simpl…