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Discovery of ABO4 scheelites with the extra low thermal conductivity through high-throughput calculations
Journal of Materiomics ( IF 9.4 ) Pub Date : 2020-06-11 , DOI: 10.1016/j.jmat.2020.05.009
Yuchen Liu , Dechang Jia , Yu Zhou , Yanchun Zhou , Juanli Zhao , Qian Li , Bin Liu

Searching for new materials with extra low thermal conductivities is significant in numerous fields like thermal barrier coatings and thermoelectric devices. Traditional multiple-component design has successfully reduced the thermal conductivity, but it also dramatically increases the complexity of manufactural technologies and the risk of material failures. In this work, a specific category known as ABO4 scheelites that with both simple crystal structure and the structural signature of the low lattice thermal conductivity is explored. High-throughput calculations are employed to screen for the materials with the targeted performance by multi-dimensional mechanical/thermal property criteria and a database of 46 stable scheelites is constructed. Seven scheelites with both ultra-low thermal conductivities (<1.2 W/(m∙K)) and quasi-ductility are predicted to be novel thermal insulation materials. Low thermal conductivities prefer the scheelites with large valence disparity between “A” and “B” cations and/or small ionic radius ratio. The adopted strategy starting from the structural fingerprint and the data-driven material selection is expected to be a reference of future structural and functional ceramics design.



中文翻译:

通过高通量计算发现具有极低热导率的AB O 4闪锌矿

在热障涂层和热电设备等众多领域中,寻找具有极低热导率的新材料意义重大。传统的多组件设计已成功降低了导热系数,但同时也极大地增加了制造技术的复杂性和材料故障的风险。在这项工作中,一个特定的类别称为AB O 4研究了具有简单晶体结构和低晶格热导率的结构特征的方沸石。采用高通量计算,通过多维机械/热性能标准筛选具有目标性能的材料,并建立了46个稳定的方沸石的数据库。预计同时具有超低热导率(<1.2 W /(m∙K))和准导电性的7个方沸石是新型的隔热材料。低导热率更喜欢在“ A ”和“ B ”之间价态差异较大的方沸石阳离子和/或小的离子半径比。从结构指纹和数据驱动材料选择开始采用的策略有望成为未来结构和功能陶瓷设计的参考。

更新日期:2020-06-11
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