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Discovery of ABO_(4)scheelites with the extra low thermal conductivity through high-throughput calculations

查看全文 作　　者：Yuchen [1,2]Liu;Dechang [1]Jia;Yu [1]Zhou;Yanchun [3]Zhou;Juanli [2]Zhao;Qian [2]Li;Bin [2]Liu 高影响力作者 机构地区：[1]Institute for Advanced Ceramics,School of Materials Science and Engineering,Harbin Institute of Technology,Heilongjiang,Harbin,150080,China;[2]School of Materials Science and Engineering,Shanghai University,Shanghai,200444,China;[3]Science and Technology on Advanced Functional Composite Laboratory,Aerospace Research Institute of Materials and Processing Technology,Beijing,100076,China高影响力机构 出　　处：《Journal of Materiomics》索引2020年第6卷第4期,共10页高影响力期刊 基　　金：the National Natural Science Foundation of China(No.51602188 and 51621091);the Program for Professor of Special Appointment(Eastern Scholar)by Shanghai Municipal Education Commission(No.TP2015040). 摘　　要：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 ABO_(4) 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. 关 键 词：SCHEELITE High-throughput screening Low thermal conductivity Mechanical property
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