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Title: Low-temperature anharmonicity and the thermal conductivity of cesium iodide

Abstract

Cesium halide has a simple cubic crystal structure and hosts low thermal conductivity, but its microscopic mechanism has not been fully understood. In the present work, we took cesium iodide (CsI) single crystal as an example, to investigate the lattice dynamics and thermal conductivity by performing inelastic neutron scattering (INS), heat transport measurements, and first-principles calculations. The temperature dependent phonon dispersions of CsI were obtained from INS and the low temperature anharmonicity of transverse optic (o) and transverse acoustic (a) phonon modes in CsI was observed. By performing the thermal conductivity measurement and first-principles calculations, it is shown that the low thermal conductivity of CsI originates from the combined effect of the small phonon group velocities and the large phonon scattering rates, which is dominated by the (a,a,a) and (a,a,o) phonon scattering processes. This work highlights the importance of phonon anharmonicity in lattice dynamics, which sheds light on the design of materials with low thermal conductivity.

Authors:
 [1];  [1];  [1];  [1]; ORCiD logo [2];  [3];  [1]
  1. Beijing Institute of Technology, China
  2. ORNL
  3. University of Science and Technology of China, Hefei
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1550743
Alternate Identifier(s):
OSTI ID: 1513040
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 18
Country of Publication:
United States
Language:
English

Citation Formats

Wei, Bin, Yu, Xiaoxia, Rao, Xin, Wang, Xueyun, Chi, Songxue, Sun, Xuefeng, and Hong, Jiawang. Low-temperature anharmonicity and the thermal conductivity of cesium iodide. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.184301.
Wei, Bin, Yu, Xiaoxia, Rao, Xin, Wang, Xueyun, Chi, Songxue, Sun, Xuefeng, & Hong, Jiawang. Low-temperature anharmonicity and the thermal conductivity of cesium iodide. United States. doi:10.1103/PhysRevB.99.184301.
Wei, Bin, Yu, Xiaoxia, Rao, Xin, Wang, Xueyun, Chi, Songxue, Sun, Xuefeng, and Hong, Jiawang. Wed . "Low-temperature anharmonicity and the thermal conductivity of cesium iodide". United States. doi:10.1103/PhysRevB.99.184301.
@article{osti_1550743,
title = {Low-temperature anharmonicity and the thermal conductivity of cesium iodide},
author = {Wei, Bin and Yu, Xiaoxia and Rao, Xin and Wang, Xueyun and Chi, Songxue and Sun, Xuefeng and Hong, Jiawang},
abstractNote = {Cesium halide has a simple cubic crystal structure and hosts low thermal conductivity, but its microscopic mechanism has not been fully understood. In the present work, we took cesium iodide (CsI) single crystal as an example, to investigate the lattice dynamics and thermal conductivity by performing inelastic neutron scattering (INS), heat transport measurements, and first-principles calculations. The temperature dependent phonon dispersions of CsI were obtained from INS and the low temperature anharmonicity of transverse optic (o) and transverse acoustic (a) phonon modes in CsI was observed. By performing the thermal conductivity measurement and first-principles calculations, it is shown that the low thermal conductivity of CsI originates from the combined effect of the small phonon group velocities and the large phonon scattering rates, which is dominated by the (a,a,a) and (a,a,o) phonon scattering processes. This work highlights the importance of phonon anharmonicity in lattice dynamics, which sheds light on the design of materials with low thermal conductivity.},
doi = {10.1103/PhysRevB.99.184301},
journal = {Physical Review B},
number = 18,
volume = 99,
place = {United States},
year = {2019},
month = {5}
}

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Works referenced in this record:

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996