气候变化领域集成服务门户(CCPortal): Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics

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DOI	10.1039/d1ee00442e
	Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics
	Zhu T.; He R.; Gong S.; Xie T.; Gorai P.; Nielsch K.; Grossman J.C.
发表日期	2021
ISSN	17545692
起始页码	3559
结束页码	3566
卷号	14 期号:6
英文摘要	Thermoelectric power generation represents a promising approach to utilize waste heat. The most effective thermoelectric materials exhibit low thermal conductivityκ. However, less than 5% out of about 105synthesized inorganic materials are documented with theirκvalues, while for the remaining 95%κvalues are missing and challenging to predict. In this work, by combining graph neural networks and random forest approaches, we predict the thermal conductivity of all known inorganic materials in the Inorganic Crystal Structure Database, and chart the structural chemistry ofκinto extended van-Arkel triangles. Together with the newly developedκmap and our theoretical tool, we identify rare-earth chalcogenides as promising candidates, of which we measuredZTexceeding 1.0. We note that theκchart can be further explored, and our computational and analytical tools are applicable generally for materials informatics. © The Royal Society of Chemistry 2021.
英文关键词	Chalcogenides; Crystal structure; Decision trees; Rare earths; Thermoelectric energy conversion; Thermoelectricity; Waste heat; Graph neural networks; Inorganic crystal structure database; Inorganic materials; Lattice thermal conductivity; Materials informatics; Rare earth chalcogenides; Structural chemistry; Thermo-Electric materials; Thermal conductivity; crystal structure; inorganic compound; lattice dynamics; power generation; rare earth element; thermal conductivity
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190634
作者单位	Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, United States; Leibniz Institute for Solid State and Materials Research, Dresden, 01069, Germany; Department of Metallurgical and Materials Engineering, Colorado School of Mines, Golden, CO 80401, United States
推荐引用方式 GB/T 7714	Zhu T.,He R.,Gong S.,et al. Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics[J],2021,14(6).
APA	Zhu T..,He R..,Gong S..,Xie T..,Gorai P..,...&Grossman J.C..(2021).Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics.Energy & Environmental Science,14(6).
MLA	Zhu T.,et al."Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics".Energy & Environmental Science 14.6(2021).