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

TL;DR

This paper introduces a novel ab initio modeling scheme for ion self-diffusion coefficients, utilizing domain division and coarse graining, successfully applied to Cu ion diffusion in Cu3Sn alloy, matching experimental data across temperatures.

Contribution

The paper develops a new ab initio modeling approach that extends applicability to complex systems with long-range order, demonstrated on Cu-Sn alloy.

Findings

Successfully reproduces experimental diffusion coefficients over a wide temperature range.

Introduces a domain division and coarse graining method based on barrier energies.

Applicable to systems with long-range periodicity.

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.