Tuning Antisite Defect Density in Perovskite-BaLiF3 via Cycling between Ball Milling and Heating.
Tuning Antisite Defect Density in Perovskite-BaLiF3 via Cycling between Ball Milling and Heating.
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DOI：
10.1021/acs.jpclett.8b01915
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发表时间：
2018-08
期刊：
影响因子：
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通讯作者：
A. Düvel;L. M. Morgan;G. Cibin;D. Pickup;A. Chadwick;P. Heitjans;D. Sayle
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文献类型：
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作者：
A. Düvel;L. M. Morgan;G. Cibin;D. Pickup;A. Chadwick;P. Heitjans;D. Sayle
材料的缺陷密度是其性能的核心。在这里，我们展示了如何利用EXAFS测量和MD模拟来调节钙钛矿结构的BaLiF3纳米粒子的BaLi反位缺陷密度。特别是，我们发现球磨减少了缺陷含量。相反，热退火增加了缺陷密度。这项工作代表了通过缺陷调谐后合成来定制材料性能的第一步。
The defect density of a material is central to its properties. Here, we show, employing EXAFS measurements and MD simulation, how the Ba-Li antisite defect density of perovskite-structured BaLiF3 nanoparticles can be tuned. In particular, we show that ball milling reduces the defect content. Conversely, thermal annealing increases the defect density. The work represents a first step toward tailoring the properties of a material via defect tuning postsynthesis.