Y.X., D.G., K.P., and C.W. acknowledge the financial support received from i) Toyota Research Institute (TRI) through the Accelerated Materials Design and Discovery program (thermal conductivity calculations), ii) the Department of Energy, Office of Science, Basic Energy Sciences under grant DE-SC0014520 (theory of anharmonic phonons), and iii) the U.S. Department of Commerce and National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD) under award no. 70NANB14H012 (DFT calculations). Y.X. was also supported by Portland State University Lab Setup Fund. M.G.K. was supported in part by the National Science Foundation Grant DMR-2003476. V.O. acknowledges the financial support from the National Science Foundation Grant DMR-1611507. We acknowledge the computing resources provided by i) the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DEAC02-05CH11231, ii) Quest high-performance computing facility at Northwestern University which is jointly supported by the Office of the Provost, the Office for Research, and Northwestern University Information Technology, and iii) Bridges2 at Pittsburgh Supercomputing Center (PSC) through allocations dmr160027p and mat220007p from the Advanced Cyber-infrastructure Coordination Ecosystem: Services & Support (ACCESS) program, which is supported by National Science Foundation grants #2138259, #2138286, #2138307, #2137603, and #2138296. The authors (Y.X., C.W, and M.K, initial DFT and conception of research problem) also acknowledge support for the initial stages of this research from the U.S. Department of Energy under Contract No. DE-SC0014520.
We propose a first-principles model of minimum lattice thermal conductivity based on a unified theoretical treatment of thermal transport in crystals and glasses.
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Xia, Y., Gaines, D., He, J., Pal, K., Li, Z., Kanatzidis, M. G., ... & Wolverton, C. (2023). A unified understanding of minimum lattice thermal conductivity. Proceedings of the National Academy of Sciences, 120(26), e2302541120.