We present a new modeling scheme for ion self-diffusion coefficient, which broadens the applicable scope of ab initio approach. The essential concepts of the scheme are `domain division' and `coarse graining' of the diffusion network based on the barrier energies predicted by the ab initio calculation. The scheme was applied to evaluate Cu ion self-diffusion coefficient in {\epsilon}-Cu3Sn phase of Cu-Sn alloy, which is a typical system having long-range periodicity. The model constructed with the scheme successfully reproduces the experimental values in a wide temperature range.
@article{arxiv.1804.02535,
title = {A new ab initio modeling scheme for ion self-diffusion coefficient applied for {\epsilon}-Cu3Sn phase of Cu-Sn alloy},
author = {Tom Ichibha and Genki Prayogo and Kenta Hongo and Ryo Maezono},
journal= {arXiv preprint arXiv:1804.02535},
year = {2020}
}