Fast Oxygen Transport in Bottlelike Channels for Y-Doped BaZrO3: A Reactive Molecular Dynamics Investigation

doi:10.1021/acs.jpcc.9b07885

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Fast Oxygen Transport in Bottlelike Channels for Y-Doped BaZrO3: A Reactive Molecular Dynamics Investigation
	Li, XJ ; Zhang, L ; Tang, ZF ; Liu, ML
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2019
卷号	123 期号:42 页码:25611-25617
关键词	PROTON CONDUCTIVITY PEROVSKITE OXIDES DISLOCATIONS MICROSTRUCTURE SIMULATIONS DIFFUSION
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.9b07885
文献子类	期刊论文
英文摘要	Yttrium-doped barium zirconate (BZY) has emerged as an attractive candidate of oxygen ion (O-2) conducting solid electrolyte because of its high ionic conductivity and excellent chemical stability. In this work, the O2- transport properties and mechanisms of BZY coexisting oxygen vacancies, dopants, and edge dislocations are simulated by reactive molecular dynamics for the first time, and the yttrium concentration (Y%) and temperature (T) dependences of thermodynamic and kinetic properties are studied for the bulk and dislocation (Bulk and Disl) systems, respectively. It is concluded that the Y% under 20 mol % for Bulk BZY can promote O2- conduction, while 30 mol % Y-doped Disl BZY has the highest O2- diffusion coefficient. Besides, dislocations will accelerate O2- diffusion when T is less than 1173.15 K due to the formation of double-bottle diffusion channels that enables facile reorientation of oxygen polyhedron. Therefore, it is feasible to introduce line defects to enhance ion conductivity at low temperature in the practical applications of BZY electrolytes.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/32058]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China; 2.Georgia Inst Technol, Mat Sci & Engn, Atlanta, GA 30332 USA
推荐引用方式 GB/T 7714	Li, XJ,Zhang, L,Tang, ZF,et al. Fast Oxygen Transport in Bottlelike Channels for Y-Doped BaZrO3: A Reactive Molecular Dynamics Investigation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2019,123(42):25611-25617.
APA	Li, XJ,Zhang, L,Tang, ZF,&Liu, ML.(2019).Fast Oxygen Transport in Bottlelike Channels for Y-Doped BaZrO3: A Reactive Molecular Dynamics Investigation.JOURNAL OF PHYSICAL CHEMISTRY C,123(42),25611-25617.
MLA	Li, XJ,et al."Fast Oxygen Transport in Bottlelike Channels for Y-Doped BaZrO3: A Reactive Molecular Dynamics Investigation".JOURNAL OF PHYSICAL CHEMISTRY C 123.42(2019):25611-25617.