文献类型：期刊文献

英文题名：Understanding of role of Li in high-performance Pb-free Li-doped (Ba0.85Ca0.15)(Ti-0.9 Zr-0.1)O-3 piezoceramics from theory and experiments

作者：Chen, Xiaoming Zeng, Jiangtao Kim, Dokyun Zheng, Liaoying Lou, Qiwei Park, Chul Hong Li, Guorong

第一作者：Chen, Xiaoming;陈小明

通信作者：Li, GR[1];Park, CH[2]

机构：[1]Chinese Acad Sci, Shanghai Inst Ceram, Key Lab Inorgan Funct Mat & Devices, Shanghai 200050, Peoples R China;[2]Guizhou Inst Technol, Sch Mat & Met Engn, Guiyang 550003, Guizhou, Peoples R China;[3]Pusan Natl Univ, Dept Phys Educ, Pusan 609735, South Korea

第一机构：Chinese Acad Sci, Shanghai Inst Ceram, Key Lab Inorgan Funct Mat & Devices, Shanghai 200050, Peoples R China

通信机构：corresponding author), Chinese Acad Sci, Shanghai Inst Ceram, Key Lab Inorgan Funct Mat & Devices, Shanghai 200050, Peoples R China;corresponding author), Pusan Natl Univ, Dept Phys Educ, Pusan 609735, South Korea.

年份：2019

卷号：231

起止页码：173-180

外文期刊名：MATERIALS CHEMISTRY AND PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000491428200022)】；

基金：This work is supported by the National Key Project for Basic Research of China (Nos. 2012CB619406 and 2013CB632900), International Science & Technology Cooperation Program of China (No. 2013DFR50800), National Natural Science Foundation of China (Nos. 61137004, 61275181 and 61311120086), NSAF (Nos. U1330119 and U1330120) and Natural Science Foundation of Guizhou Provincial Department of Education, China (Grant No. KY [2018]253). D. Kim and C. H. Park acknowledges the support by the National Research Foundation of Korea grant funded by the Korean Government (2015M3D1A1070609).

语种：英文

外文关键词：Lead-free ceramics; Activation energy; Phase transitions; Impurities; First-principles calculations

摘要：The role of Li in the Li-doped (Ba0.85Ca0.15)(Ti0.9Zr0.1)O-3 (BCTZL-x) perovskite ceramic are investigated through the measurements of electrical, structural and ferroelectric properties, whose analysis is assisted by the first-principles atomic calculations. The results show that Li is expected to be located normally at A-site, but the excess of Li promotes the formation of B-site Li in the Li-rich condition, which are evidenced by (i) the increase of lattice constants and phase transition by Li-addition and (ii) the increase in the activation energy of the ionic conductivity, which is consistent with the strong interaction between B-site Li and O-V that is supported by the formation enthalpies and electronic structures of the various Li-driven states.