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http://hdl.handle.net/10119/16054
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| 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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