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Title: High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity

Abstract

Thermal transport phenomena are ubiquitous and play a critical role in the performance of various microelectronic and energy-conversion devices. Binary rocksalt and zinc blende compounds, despite their rather simple crystal structures, exhibit an extraordinary range of lattice thermal conductivity (κL) spanning over 3 orders of magnitude. A comprehensive understanding of the underlying heat transfer mechanism through the development of microscopic theories is therefore of fundamental importance, yet it remains elusive because of the challenges arising from explicitly treating higher-order anharmonicity. Recent theoretical and experimental advances have revealed the essential role of quartic anharmonicity in suppressing heat transfer in zinc blende boron arsenide (BAs) with ultrahigh κL. However, critical questions concerning the general effects of higher-order anharmonicity in the broad classes and chemistries of binary solids are still unanswered. Using our recently developed high-throughput phonon framework based on first-principles density functional theory calculations, we systematically investigate the lattice dynamics and thermal transport properties of 37 binary compounds with rocksalt and zinc blende structures at room temperature, with a particular focus on unraveling the impacts of quartic anharmonicity on κL. Our advanced theoretical model for computing κL embraces current state-of-the-art methods, featuring a complete treatment of quartic anharmonicity for both phonon frequenciesmore » and lifetimes at finite temperatures, as well as contributions from off-diagonal terms in the heat-flux operator. We find the impacts of quartic anharmonicity on κL to be strikingly different in rocksalt and zinc blende compounds, owing to the countervailing effects on finitetemperature- induced shifts in phonon frequencies and scattering rates. By correlating κL with the phonon scattering phase space, we outline a qualitative but efficient route to assess the importance of four-phonon scattering from harmonic phonon calculations. Among notable examples, in zinc blende HgTe, we identify an unprecedented sixfold reduction in κL due to four-phonon scattering, which dominates over the three-phonon scattering in the acoustic region at room temperature. We also demonstrate a possible breakdown of the phonon gas model in rocksalt AgCl, wherein the phonon states are significantly broadened due to strong intrinsic anharmonicity, inducing off-diagonal contributions to κL comparable to the diagonal ones. The deep physical insights gained in this work can be used to guide the rational design of thermal management materials.« less

Authors:
ORCiD logo; ; ORCiD logo; ; ORCiD logo; ORCiD logo; ; ORCiD logo; ORCiD logo
Publication Date:
Research Org.:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF)
OSTI Identifier:
1708974
Alternate Identifier(s):
OSTI ID: 1778881
Grant/Contract Number:  
SC0014520; AC02-05CH11231; AC02-05CH1123; ACI-1548562
Resource Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Name: Physical Review. X Journal Volume: 10 Journal Issue: 4; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Anharmonic lattice dynamics; Heat transfer; Lattice dynamics; Phonons; Thermal conductivity

Citation Formats

Xia, Yi, Hegde, Vinay I., Pal, Koushik, Hua, Xia, Gaines, Dale, Patel, Shane, He, Jiangang, Aykol, Muratahan, and Wolverton, Chris. High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity. United States: N. p., 2020. Web. https://doi.org/10.1103/PhysRevX.10.041029.
Xia, Yi, Hegde, Vinay I., Pal, Koushik, Hua, Xia, Gaines, Dale, Patel, Shane, He, Jiangang, Aykol, Muratahan, & Wolverton, Chris. High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity. United States. https://doi.org/10.1103/PhysRevX.10.041029
Xia, Yi, Hegde, Vinay I., Pal, Koushik, Hua, Xia, Gaines, Dale, Patel, Shane, He, Jiangang, Aykol, Muratahan, and Wolverton, Chris. Tue . "High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity". United States. https://doi.org/10.1103/PhysRevX.10.041029.
@article{osti_1708974,
title = {High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity},
author = {Xia, Yi and Hegde, Vinay I. and Pal, Koushik and Hua, Xia and Gaines, Dale and Patel, Shane and He, Jiangang and Aykol, Muratahan and Wolverton, Chris},
abstractNote = {Thermal transport phenomena are ubiquitous and play a critical role in the performance of various microelectronic and energy-conversion devices. Binary rocksalt and zinc blende compounds, despite their rather simple crystal structures, exhibit an extraordinary range of lattice thermal conductivity (κL) spanning over 3 orders of magnitude. A comprehensive understanding of the underlying heat transfer mechanism through the development of microscopic theories is therefore of fundamental importance, yet it remains elusive because of the challenges arising from explicitly treating higher-order anharmonicity. Recent theoretical and experimental advances have revealed the essential role of quartic anharmonicity in suppressing heat transfer in zinc blende boron arsenide (BAs) with ultrahigh κL. However, critical questions concerning the general effects of higher-order anharmonicity in the broad classes and chemistries of binary solids are still unanswered. Using our recently developed high-throughput phonon framework based on first-principles density functional theory calculations, we systematically investigate the lattice dynamics and thermal transport properties of 37 binary compounds with rocksalt and zinc blende structures at room temperature, with a particular focus on unraveling the impacts of quartic anharmonicity on κL. Our advanced theoretical model for computing κL embraces current state-of-the-art methods, featuring a complete treatment of quartic anharmonicity for both phonon frequencies and lifetimes at finite temperatures, as well as contributions from off-diagonal terms in the heat-flux operator. We find the impacts of quartic anharmonicity on κL to be strikingly different in rocksalt and zinc blende compounds, owing to the countervailing effects on finitetemperature- induced shifts in phonon frequencies and scattering rates. By correlating κL with the phonon scattering phase space, we outline a qualitative but efficient route to assess the importance of four-phonon scattering from harmonic phonon calculations. Among notable examples, in zinc blende HgTe, we identify an unprecedented sixfold reduction in κL due to four-phonon scattering, which dominates over the three-phonon scattering in the acoustic region at room temperature. We also demonstrate a possible breakdown of the phonon gas model in rocksalt AgCl, wherein the phonon states are significantly broadened due to strong intrinsic anharmonicity, inducing off-diagonal contributions to κL comparable to the diagonal ones. The deep physical insights gained in this work can be used to guide the rational design of thermal management materials.},
doi = {10.1103/PhysRevX.10.041029},
journal = {Physical Review. X},
number = 4,
volume = 10,
place = {United States},
year = {2020},
month = {11}
}

Journal Article:
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https://doi.org/10.1103/PhysRevX.10.041029

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