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A unified understanding of minimum lattice thermal conductivity.
Xia, Yi; Gaines, Dale; He, Jiangang; Pal, Koushik; Li, Zhi; Kanatzidis, Mercouri G; Ozolins, Vidvuds; Wolverton, Chris.
Afiliación
  • Xia Y; Department of Mechanical and Materials Engineering, Portland State University, Portland, OR 97201.
  • Gaines D; Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208.
  • He J; School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China.
  • Pal K; Materials Science & Technology Division, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545.
  • Li Z; Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208.
  • Kanatzidis MG; Department of Chemistry, Northwestern University, Evanston, IL 60208.
  • Ozolins V; Materials Science Division, Argonne National Laboratory, Argonne, IL 60439.
  • Wolverton C; Department of Applied Physics, Yale University, New Haven, CT 06511.
Proc Natl Acad Sci U S A ; 120(26): e2302541120, 2023 Jun 27.
Article en En | MEDLINE | ID: mdl-37339199
We propose a first-principles model of minimum lattice thermal conductivity ([Formula: see text]) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic compounds and find a universal behavior of [Formula: see text] in crystals in the high-temperature limit: The isotropically averaged [Formula: see text] is independent of structural complexity and bounded within a range from ∼0.1 to ∼2.6 W/(m K), in striking contrast to the conventional phonon gas model which predicts no lower bound. We unveil the underlying physics by showing that for a given parent compound, [Formula: see text] is bounded from below by a value that is approximately insensitive to disorder, but the relative importance of different heat transport channels (phonon gas versus diffuson) depends strongly on the degree of disorder. Moreover, we propose that the diffuson-dominated [Formula: see text] in complex and disordered compounds might be effectively approximated by the phonon gas model for an ordered compound by averaging out disorder and applying phonon unfolding. With these insights, we further bridge the knowledge gap between our model and the well-known Cahill-Watson-Pohl (CWP) model, rationalizing the successes and limitations of the CWP model in the absence of heat transfer mediated by diffusons. Finally, we construct graph network and random forest machine learning models to extend our predictions to all compounds within the Inorganic Crystal Structure Database (ICSD), which were validated against thermoelectric materials possessing experimentally measured ultralow κL. Our work offers a unified understanding of [Formula: see text], which can guide the rational engineering of materials to achieve [Formula: see text].
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Proc Natl Acad Sci U S A Año: 2023 Tipo del documento: Article

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Proc Natl Acad Sci U S A Año: 2023 Tipo del documento: Article