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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/16054

Title: A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu_3Sn phase of the Cu–Sn alloy
Authors: Ichibha, Tom
Prayogo, Genki
Hongo, Kenta
Maezono, Ryo
Issue Date: 2019-02-18
Publisher: Royal Society of Chemistry
Magazine name: Physical Chemistry Chemical Physics
Volume: 21
Number: 9
Start page: 5158
End page: 5164
DOI: 10.1039/C8CP06271D
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-Cu_3Sn phase of the Cu–Sn alloy and succeeded in reproducing experimental diffusion coefficients in a wide range of temperature.
Rights: Open Access Article. Published on 18 February 2019. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Tom Ichibha, Genki Prayogo, Kenta Hongo, and Ryo Maezono, Physical Chemistry Chemical Physics, 21, 2019, 5158-5164. DOI:10.1039/C8CP06271D
URI: http://hdl.handle.net/10119/16054
Material Type: publisher
Appears in Collections:b10-1. 雑誌掲載論文 (Journal Articles)

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