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A new ab initio modeling scheme for ion self-diffusion coefficient applied for {\epsilon}-Cu3Sn phase of Cu-Sn alloy by Ichibha, Tom; Prayogo, Genki; Hongo, Kenta; Maezono, Ryo is a scholarly article available to read on EtoBox.

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

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.

Author

Ichibha, Tom; Prayogo, Genki; Hongo, Kenta; Maezono, Ryo

Published

2018

Language

EN