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Chin. Phys. B, 2023, Vol. 32(4): 046502    DOI: 10.1088/1674-1056/acb201

Effects of phonon bandgap on phonon-phonon scattering in ultrahigh thermal conductivity θ-phase TaN

Chao Wu(吴超)1,4 and Chenhan Liu(刘晨晗)1,2,3,†
1 Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China;
2 Micro-and Nano-scale Thermal Measurement and Thermal Management Laboratory, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210023, China;
3 Jiangsu Key Laboratory for Numerical Simulation of Large-Scale Complex Systems, Nanjing Normal University, Nanjing 210023, China;
4 Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, School of Mechanical Engineering, Southeast University, Nanjing 211100, China
Abstract  Phonon bandgap typically has a significant effect on phonon-phonon scattering process. In this work, the effects of mass modified phonon bandgap in θ -phase TaN are systemically investigated by the means of first-principles calculations with linearized Boltzmann transport equation. Through detailed calculations, we find that phonon bandgap has a significant effect on three-phonon process while exhibits a much weaker effect on four-phonon process. The reason for the ultrahigh thermal conductivity of θ -phase TaN is the long lifetime of phonons including both three-phonon and four-phonon processes, which originates from the weak phonon anharmonicity and large phonon bandgap-induced small phonon-phonon scattering phase space. This work advances the understanding of phonon bandgap effects on phonon transport.
Keywords:  ultrahigh thermal conductivity      phonon-phonon scattering phase space      first-principles calculation      phonon bandgap  
Received:  16 November 2022      Revised:  06 January 2023      Accepted manuscript online:  11 January 2023
PACS:  65.40.-b (Thermal properties of crystalline solids) (Phonon-phonon interactions) (First-principles theory)  
  63.20.D- (Phonon states and bands, normal modes, and phonon dispersion)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 52206092) and the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20210565). Liu C was funded by the Department of Science and Technology of Jiangsu Province (Grant No. BK20220032), the Basic Science (Natural Science) Research Project of Higher Education Institutions of Jiangsu Province, China (Grant No. 21KJB470009), Nanjing Science and Technology Innovation Project for Overseas Students, the "Shuangchuang" Doctor Program of Jiangsu Province, China (Grant No. JSSCBS20210315), and the Open Research Fund of Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, Southeast University (Grant No. KF202010). The authors thank the Scientific Computing Center of Nanjing Normal University and the Big Data Center of Southeast University for performing the numerical calculations presented in this paper.
Corresponding Authors:  Chenhan Liu     E-mail:

Cite this article: 

Chao Wu(吴超) and Chenhan Liu(刘晨晗) Effects of phonon bandgap on phonon-phonon scattering in ultrahigh thermal conductivity θ-phase TaN 2023 Chin. Phys. B 32 046502

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