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Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties

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Gaultois, Michael W 
Oliynyk, Anton O 
Mar, Arthur 
Sparks, Taylor D 
Mulholland, Gregory J 


The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools such as density functional theory (DFT) offer the possibility of rationally guiding experimental synthesis efforts toward very different chemistries. However, in practice, predicting thermoelectric properties from first principles remains a challenging endeavor [J. Carrete et al., Phys. Rev. X 4, 011019 (2014)], and experimental researchers generally do not directly use computation to drive their own synthesis efforts. To bridge this practical gap between experimental needs and computational tools, we report an open machine learning-based recommendation engine ( for materials researchers that suggests promising new thermoelectric compositions based on pre-screening about 25 000 known materials and also evaluates the feasibility of user-designed compounds. We show this engine can identify interesting chemistries very different from known thermoelectrics. Specifically, we describe the experimental characterization of one example set of compounds derived from our engine, RE12Co5Bi (RE = Gd, Er), which exhibits surprising thermoelectric performance given its unprecedentedly high loading with metallic d and f block elements and warrants further investigation as a new thermoelectric material platform. We show that our engine predicts this family of materials to have low thermal and high electrical conductivities, but modest Seebeck coefficient, all of which are confirmed experimentally. We note that the engine also predicts materials that may simultaneously optimize all three properties entering into zT; we selected RE12Co5Bi for this study due to its interesting chemical composition and known facile synthesis.



cond-mat.mtrl-sci, cond-mat.mtrl-sci

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AIP Publishing
European Commission (659764)
We thank the National Science Foundation for support of this research through NSF-DMR 1121053, as well as the Natural Sciences and Engineering Research Council of Canada (NSERC), and the DARPA SIMPLEX program N66001-15-C-4036. Additionally, this research made extensive use of shared experimental facilities of the Materials Research Laboratory: a NSF MRSEC, supported by NSF-DMR 1121053. MWG is thankful for support from NSERC through a Postgraduate Scholarship, support from the US Department of State through an International Fulbright Science & Technology Award, and support from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska–Curie grant agreement No. 659764. BM and GJM are founders and significant shareholders in Citrine Informatics Inc.