空位缺陷
离子半径
中子衍射
材料科学
晶格常数
晶体缺陷
镧
钙钛矿(结构)
钛酸酯
格子(音乐)
粘结长度
钛酸钡
衍射
凝聚态物理
热力学
晶体结构
结晶学
离子
电介质
化学
无机化学
物理
陶瓷
复合材料
有机化学
光学
光电子学
声学
作者
Steven Letourneau,Zhen Zhen,Josh Owens,Kevin R. Tolman,Rick Ubic,Waltraud M. Kriven
标识
DOI:10.1016/j.jssc.2014.07.016
摘要
Engineering defective structures in an attempt to modify properties is an established technique in materials chemistry, yet, no models exist which can predict the structure of perovskite compounds containing extrinsic point defects such as vacancies. An empirically derived predictive model, based solely on chemical composition and published ionic radii has been developed. Effective vacancy sizes were derived both empirically from an existing model for pseudocubic lattice-constants, as well as experimentally, from average bond lengths calculated from neutron diffraction data. Compounds of lanthanum-doped barium titanate and strontium-doped magnesium titanate were synthesized with vacancies engineered on the A and B sites. Effective vacancy sizes were then used in empirical models to predict changes in lattice constants. Experimentally refined bond lengths used in the derivation of an effective vacancy size seemed to overestimate the effect of the point defects. Conversely, using calculated vacancy sizes, derived from a previously reported predictive model, showed significant improvements in the prediction of the pseudocubic perovskite lattice.
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