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Issue 9, 2019
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A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu–Sn alloy

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Abstract

We present a new scheme for modeling of the ion self-diffusion coefficient. Our scheme broadens the applicable scope of the ‘ab initio + modeling’ approach, which combines modeling of the self-diffusion coefficient with ab initio predictions. Essential concepts in our scheme are ‘domain division’ and ‘coarse-graining’ of the diffusion network, according to calculated barrier energies. With the former concept, the diffusion network is divided into a few types of simple disjunct domains. Their networks are further simplified with the latter idea that groups some ion sites and regards them as just a single site. We applied this scheme to Cu diffusion in the ε-Cu3Sn phase of the Cu–Sn alloy and succeeded in reproducing experimental diffusion coefficients in a wide range of temperature.

Graphical abstract: A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu–Sn alloy

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Supplementary files

Article information


Submitted
08 Oct 2018
Accepted
25 Jan 2019
First published
18 Feb 2019

This article is Open Access

Phys. Chem. Chem. Phys., 2019,21, 5158-5164
Article type
Paper

A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu–Sn alloy

T. Ichibha, G. Prayogo, K. Hongo and R. Maezono, Phys. Chem. Chem. Phys., 2019, 21, 5158
DOI: 10.1039/C8CP06271D

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