Low-temperature anharmonicity and the thermal conductivity of cesium iodide

doi:10.1103/PhysRevB.99.184301

This content will become publicly available on May 1, 2020

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:

Wei, Bin ^[1]; Yu, Xiaoxia ^[1]; Rao, Xin ^[1]; Wang, Xueyun ^[1];

^[2]; Sun, Xuefeng ^[3]; Hong, Jiawang ^[1]

Beijing Institute of Technology, China
ORNL
University of Science and Technology of China, Hefei

Publication Date:: 2019-05-01

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.

Copy to clipboard


                    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.

Copy to clipboard


                    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.

Copy to clipboard


                    
@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}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

This content will become publicly available on May 1, 2020

Publisher's Version of Record

DOI: 10.1103/PhysRevB.99.184301

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

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

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Similar Records in DOE PAGES and OSTI.GOV collections:

Low-temperature anharmonicity and the thermal conductivity of cesium iodide

Journal Article Wei, Bin ; Yu, Xiaoxia ; Yang, Chao ; ... - Physical Review B
DOI: 10.1103/PhysRevB.99.184301
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

Journal Article Zhou, Fei ; Nielson, Weston ; Xia, Yi ; ... - Physical Review Letters

First-principles prediction of lattice thermal conductivity K _L of strongly anharmonic crystals is a long-standing challenge in solid state physics. Using recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics (CSLD). Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Non-intuitively, high accuracy is achieved when the model is trained on first-principles forces in quasi-random atomic configurations. The method is demonstrated for Si, NaCl, and Cu ₁₂Sb ₄S ₁₃, an earth-abundant thermoelectric with strong phononphonon interactions thatmore »« less
Cited by 41
DOI: 10.1103/PhysRevLett.113.185501

Full Text Available
Capturing anharmonicity in a lattice thermal conductivity model for high-throughput predictions

Journal Article Miller, Samuel A. ; Gorai, Prashun ; Ortiz, Brenden R. ; ... - Chemistry of Materials

High-throughput, low-cost, and accurate predictions of thermal properties of new materials would be beneficial in fields ranging from thermal barrier coatings and thermoelectrics to integrated circuits. To date, computational efforts for predicting lattice thermal conductivity (κ _L) have been hampered by the complexity associated with computing multiple phonon interactions. In this work, we develop and validate a semiempirical model for κ _L by fitting density functional theory calculations to experimental data. Experimental values for κ _L come from new measurements on SrIn ₂O ₄, Ba ₂SnO ₄, Cu ₂ZnSiTe ₄, MoTe ₂, Ba ₃In ₂O ₆, Cu ₃TaTe ₄, SnO,more »« less
Cited by 8
DOI: 10.1021/acs.chemmater.6b04179

Full Text Available
Intrinsically low thermal conductivity from a quasi-one-dimensional crystal structure and enhanced electrical conductivity network via Pb doping in SbCrSe ₃

Journal Article Yang, Dingfeng ; Yao, Wei ; Yan, Yanci ; ... - NPG Asia Materials (Online)

The development of new routes for the production of thermoelectric materials with low-cost and high-performance characteristics has been one of the long-term strategies for saving and harvesting thermal energy. We report a new approach for improving thermoelectric properties by employing the intrinsically low thermal conductivity of a quasi-one-dimensional (quasi-1D) crystal structure and optimizing the power factor with aliovalent ion doping. As an example, we demonstrated that SbCrSe ₃, in which two parallel chains of CrSe ₆ octahedra are linked by antimony atoms, possesses a quasi-1D property that resulted in an ultra-low thermal conductivity of 0.56 W m ^-1 K ^-1more »« less
Cited by 2
DOI: 10.1038/am.2017.77

Full Text Available
A high temperature instrument for consecutive measurements of thermal conductivity, electrical conductivity, and Seebeck coefficient

Journal Article Yazdani, Sajad ; Kim, Hyun-Young ; Pettes, Michael T. - Journal of Heat Transfer

A device for measuring a plurality of material properties is designed to include accurate sensors configured to consecutively obtain thermal conductivity, electrical conductivity, and Seebeck coefficient of a single sample while maintaining a vacuum or inert gas environment. Four major design factors are identified as sample-heat spreader mismatch, radiation losses, parasitic losses, and sample surface temperature variance. The design is analyzed using finite element methods for high temperature ranges up to 1000°C as well as ultra-high temperatures up to 2500°C. A temperature uncertainty of 0.46% was estimated for a sample with cold and hot sides at 905.1 and 908.5°C, respectively.more »« less
DOI: 10.1115/1.4043572

Similar Records

This content will become publicly available on May 1, 2020

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

Abstract

Citation Formats

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

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