Multi-scale simulation of proton diffusion in dislocation cores in BaZrO 3

• Published in: Physical chemistry chemical physics : PCCP Vol. 24; no. 35; pp. 21440 - 21451
• Main Authors: Yue, Shaofeng, Zhao, Junqing, Sun, Yi, Niu, Hongwei, Li, Huyang, Jing, Yuhang, Aluru, N. R.
• Format: Journal Article
• Language: English
• Published: 14.09.2022

Dislocations are important for their effects on the chemical, electrical, magnetic, and transport properties of oxide materials, especially for electrochemical devices such as solid fuel cells and resistive memories, but these effects are still under-studied at the atomic level. We have developed a...