A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu–Sn alloy-Reference-Cited by-同舟云学术

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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

Published:2019 Issue:9 Volume:21 Page:5158-5164
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ichibha Tom¹²³⁴^ORCID,Prayogo Genki⁵²³⁴,Hongo Kenta⁶²⁷⁴⁸^ORCID,Maezono Ryo¹²³⁴⁹

Affiliation:

1. School of Information Science

2. JAIST

3. Ishikawa

4. Japan

5. School of Materials Science

6. Research Center for Advanced Computing Infrastructure

7. Ishikawa 923-1292

8. Center for Materials Research by Information Integration, Research and Services Division of Materials Data and Integrated System

9. Computational Engineering Applications Unit

Abstract

We present a new scheme for modeling of the ion self-diffusion coefficient.

Funder

Toyota Motor Corporation

Air Force Office of Scientific Research

Ministry of Education, Culture, Sports, Science and Technology

Japan Society for the Promotion of Science

Japan Science and Technology Agency

Precursory Research for Embryonic Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP06271D

Reference29 articles.

1. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

2. First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model

3. First principles impurity diffusion coefficients

4. 3dtransition metal impurities in aluminum: A first-principles study

5. Calculation of impurity diffusivities in α-Fe using first-principles methods

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1. Shry: Application of Canonical Augmentation to the Atomic Substitution Problem;Journal of Chemical Information and Modeling;2022-06-09

2. A quantum annealing approach to ionic diffusion in solids;Scientific Reports;2021-03-31

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