Discovery of ABO4 scheelites with the extra low thermal conductivity through high-throughput calculations
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...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2020-12-01
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| Series: | Journal of Materiomics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847820300885 |
| _version_ | 1797710849482162176 |
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| author | Yuchen Liu Dechang Jia Yu Zhou Yanchun Zhou Juanli Zhao Qian Li Bin Liu |
| author_facet | Yuchen Liu Dechang Jia Yu Zhou Yanchun Zhou Juanli Zhao Qian Li Bin Liu |
| author_sort | Yuchen Liu |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-12T06:58:16Z |
| format | Article |
| id | doaj.art-9e6d09bc24c5496586bbc8b6f4c82153 |
| institution | Directory Open Access Journal |
| issn | 2352-8478 |
| language | English |
| last_indexed | 2024-03-12T06:58:16Z |
| publishDate | 2020-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materiomics |
| spelling | doaj.art-9e6d09bc24c5496586bbc8b6f4c821532023-09-02T23:54:49ZengElsevierJournal of Materiomics2352-84782020-12-0164702711Discovery of ABO4 scheelites with the extra low thermal conductivity through high-throughput calculationsYuchen Liu0Dechang Jia1Yu Zhou2Yanchun Zhou3Juanli Zhao4Qian Li5Bin Liu6Institute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, Heilongjiang, Harbin, 150080, China; School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, ChinaInstitute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, Heilongjiang, Harbin, 150080, ChinaInstitute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, Heilongjiang, Harbin, 150080, ChinaScience and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing, 100076, ChinaSchool of Materials Science and Engineering, Shanghai University, Shanghai, 200444, ChinaSchool of Materials Science and Engineering, Shanghai University, Shanghai, 200444, ChinaSchool of Materials Science and Engineering, Shanghai University, Shanghai, 200444, China; Corresponding author.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.http://www.sciencedirect.com/science/article/pii/S2352847820300885ScheeliteHigh-throughput screeningLow thermal conductivityMechanical property |
| spellingShingle | Yuchen Liu Dechang Jia Yu Zhou Yanchun Zhou Juanli Zhao Qian Li Bin Liu Discovery of ABO4 scheelites with the extra low thermal conductivity through high-throughput calculations Journal of Materiomics Scheelite High-throughput screening Low thermal conductivity Mechanical property |
| title | Discovery of ABO4 scheelites with the extra low thermal conductivity through high-throughput calculations |
| title_full | Discovery of ABO4 scheelites with the extra low thermal conductivity through high-throughput calculations |
| title_fullStr | Discovery of ABO4 scheelites with the extra low thermal conductivity through high-throughput calculations |
| title_full_unstemmed | Discovery of ABO4 scheelites with the extra low thermal conductivity through high-throughput calculations |
| title_short | Discovery of ABO4 scheelites with the extra low thermal conductivity through high-throughput calculations |
| title_sort | discovery of abo4 scheelites with the extra low thermal conductivity through high throughput calculations |
| topic | Scheelite High-throughput screening Low thermal conductivity Mechanical property |
| url | http://www.sciencedirect.com/science/article/pii/S2352847820300885 |
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