Multi-scale simulation of proton diffusion in dislocation cores in BaZrO<sub>3</sub>-Reference-Cited by-同舟云学术

Multi-scale simulation of proton diffusion in dislocation cores in BaZrO₃

Published:2022 Issue:35 Volume:24 Page:21440-21451
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yue Shaofeng¹^ORCID,Zhao Junqing¹,Sun Yi¹,Niu Hongwei¹,Li Huyang¹,Jing Yuhang¹,Aluru N. R.²

Affiliation:

1. Department of Astronautical Science and Mechanics, Harbin Institute of Technology, Harbin, Heilongjiang 150001, P. R. China

2. Walker Department of Mechanical Engineering, Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX 78712, USA

Abstract

A multiscale simulation program based on quantum mechanical/molecular mechanical was developed to reveal the diffusion properties of protons in edge dislocations in BaZrO3 perovskite oxides.

Funder

National Science Foundation

National Natural Science Foundation of China

National Centre for Supercomputing Applications

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP02989H

Reference72 articles.

1. Proton trapping in yttrium-doped barium zirconate

2. Oxide-ion and proton conducting electrolyte materials for clean energy applications: structural and mechanistic features

3. Effect of added Ni on defect structure and proton transport properties of indium-doped barium zirconate

4. The best composition of an Y-doped BaZrO3 electrolyte: selection criteria from transport properties, microstructure, and phase behavior

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