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arXiv · 1804.02535

A new ab initio modeling scheme for ion self-diffusion coefficient applied for {\epsilon}-Cu3Sn phase of Cu-Sn alloy

Tom Ichibha·Genki Prayogo·Kenta Hongo·Ryo Maezono
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Abstract

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.

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Tom Ichibha, Genki Prayogo, Kenta Hongo, Ryo Maezono. 2018-04-07. A new ab initio modeling scheme for ion self-diffusion coefficient applied for {\epsilon}-Cu3Sn phase of Cu-Sn alloy. https://doi.org/10.1039/c8cp06271d

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