Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

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. Here, 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. Lastly, 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];  [2];  [1]; ORCiD logo [3];  [4];  [1]
+ Show Author Affiliations
  1. Beijing Institute of Technology (China)
  2. Univ. of Science and Technology of China, Hefei (China)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Univ. of Science and Technology of China, Hefei (China); Anhui Univ., Hefei (China); Nanjing Univ. (China)
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)
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; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Wei, Bin, Yu, Xiaoxia, Yang, Chao, 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, Yang, Chao, Rao, Xin, Wang, Xueyun, Chi, Songxue, Sun, Xuefeng, & Hong, Jiawang. Low-temperature anharmonicity and the thermal conductivity of cesium iodide. United States. https://doi.org/10.1103/PhysRevB.99.184301
Copy to clipboard
Wei, Bin, Yu, Xiaoxia, Yang, Chao, Rao, Xin, Wang, Xueyun, Chi, Songxue, Sun, Xuefeng, and Hong, Jiawang. Thu . "Low-temperature anharmonicity and the thermal conductivity of cesium iodide". United States. https://doi.org/10.1103/PhysRevB.99.184301. https://www.osti.gov/servlets/purl/1550743.
Copy to clipboard
@article{osti_1550743,
title = {Low-temperature anharmonicity and the thermal conductivity of cesium iodide},
author = {Wei, Bin and Yu, Xiaoxia and Yang, Chao 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. Here, 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. Lastly, 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
Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.99.184301
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Heat Capacity and Elastic Constants of CsI at Low Temperatures
journal, December 1969

  • Marshall, B. J.; Kunkel, J. R.
  • Journal of Applied Physics, Vol. 40, Issue 13
  • DOI: 10.1063/1.1657374

ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

  • Li, Wu; Carrete, Jesús; A. Katcho, Nebil
  • Computer Physics Communications, Vol. 185, Issue 6
  • DOI: 10.1016/j.cpc.2014.02.015

Inelastic x-ray investigation of the ferroelectric transition in SnTe
journal, April 2017

  • O'Neill, Christopher D.; Sokolov, Dmitry A.; Hermann, Andreas
  • Physical Review B, Vol. 95, Issue 14
  • DOI: 10.1103/PhysRevB.95.144101

Calculation of energy relaxation rates of fast particles by phonons in crystals
journal, March 2015

Electron-phonon scattering rates in complex polar crystals
journal, September 2017

Two-dimensional phonon transport in graphene
journal, May 2012

Phonon-glass electron-crystal behaviour by A site disorder in n-type thermoelectric oxides
journal, January 2017

  • Daniels, L. M.; Savvin, S. N.; Pitcher, M. J.
  • Energy & Environmental Science, Vol. 10, Issue 9
  • DOI: 10.1039/C7EE01510K

Thermal conductivity under pressure and through phase transitions in solid alkali halides. II. Theory
journal, July 1985

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

The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting
journal, September 2017

Thermal Expansion, Anharmonicity and Temperature-Dependent Raman Spectra of Single- and Few-Layer MoSe 2 and WSe 2
journal, April 2014

  • Late, Dattatray J.; Shirodkar, Sharmila N.; Waghmare, Umesh V.
  • ChemPhysChem, Vol. 15, Issue 8
  • DOI: 10.1002/cphc.201400020

Carrier concentration dependence of structural disorder in thermoelectric Sn 1− x Te
journal, August 2016

Low thermal conductivity and triaxial phononic anisotropy of SnSe
journal, September 2014

  • Carrete, Jesús; Mingo, Natalio; Curtarolo, Stefano
  • Applied Physics Letters, Vol. 105, Issue 10
  • DOI: 10.1063/1.4895770

Traversing the Metal-Insulator Transition in a Zintl Phase: Rational Enhancement of Thermoelectric Efficiency in Yb 14 Mn 1− x Al x Sb 11
journal, September 2008

  • Toberer, Eric S.; Cox, Catherine A.; Brown, Shawna R.
  • Advanced Functional Materials, Vol. 18, Issue 18
  • DOI: 10.1002/adfm.200800298

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

Electronic band structure, optical, dynamical and thermodynamic properties of cesium chloride (CsCl) from first-principles
journal, January 2015

  • Bingol, Suat; Erdinc, Bahattin; Akkus, Harun
  • International Journal for Simulation and Multidisciplinary Design Optimization, Vol. 6
  • DOI: 10.1051/smdo/2015007

Thermal Properties of Alkali Halide Crystals with the CsCl-Type Structure. II. Analysis of Experimental Results for CsBr and CsI
journal, August 1968

  • Sorai, Michio
  • Journal of the Physical Society of Japan, Vol. 25, Issue 2
  • DOI: 10.1143/JPSJ.25.421

Thermal conductivity of molten alkali halides and their mixtures
journal, July 1987

Orbitally driven giant phonon anharmonicity in SnSe
journal, October 2015

  • Li, C. W.; Hong, J.; May, A. F.
  • Nature Physics, Vol. 11, Issue 12
  • DOI: 10.1038/nphys3492

Momentum-resolved observations of the phonon instability driving geometric improper ferroelectricity in yttrium manganite
journal, January 2018

Calculation of the thermal conductivity of alkali halide crystals
journal, March 1987

Thermal Conductivity
book, January 2004

Lattice dynamics and thermal conductivity of cesium chloride via first-principles investigation
journal, March 2017

Crystal growth and characterization of alkali-earth halide scintillators
journal, August 2012

Temperature and pressure effects on the thermal conductivity and heat capacity of CsCl, CsBr and CsI
journal, September 1982

High thermoelectric performance of oxyselenides: intrinsically low thermal conductivity of Ca-doped BiCuSeO
journal, May 2013

  • Pei, Yan-Ling; He, Jiaqing; Li, Jing-Feng
  • NPG Asia Materials, Vol. 5, Issue 5
  • DOI: 10.1038/am.2013.15

Lattice Dynamics of CsCl, CsBr, and CsI
journal, April 1973

Low-Temperature Anharmonicity in Cesium Chloride (CsCl)
journal, February 2017

  • Sist, Mattia; Fischer, Karl Frederik Faerch; Kasai, Hidetaka
  • Angewandte Chemie International Edition, Vol. 56, Issue 13
  • DOI: 10.1002/anie.201700638

The minimum thermal conductivity of alkali halides
journal, January 1989

Magnetic phase transitions and magnetoelectric coupling of GdFe O 3 single crystals probed by low-temperature heat transport
journal, January 2011

Raman line shapes of anharmonic phonons
journal, August 1993

Structural disorder, anisotropic micro-strain and cation vacancies in thermo-electric lead chalcogenides
journal, January 2016

  • Christensen, Sebastian; Bindzus, Niels; Sist, Mattia
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 23
  • DOI: 10.1039/C6CP01730D

Phonon engineering through crystal chemistry
journal, January 2011

  • Toberer, Eric S.; Zevalkink, Alex; Snyder, G. Jeffrey
  • Journal of Materials Chemistry, Vol. 21, Issue 40
  • DOI: 10.1039/c1jm11754h

Molten fluorides for nuclear applications
journal, December 2010

Hierarchical Chemical Bonds Contributing to the Intrinsically Low Thermal Conductivity in α-MgAgSb Thermoelectric Materials
journal, October 2016

  • Ying, Pingjun; Li, Xin; Wang, Yancheng
  • Advanced Functional Materials, Vol. 27, Issue 1
  • DOI: 10.1002/adfm.201604145

Ab initio theory of the lattice thermal conductivity in diamond
journal, September 2009

Impurity effects on the ± s -wave state of the iron-based superconductors
journal, February 2009

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008

Thermal Conductivity of Some Alkali Halides Containing F Centers
journal, December 1963

The anharmonicity blacksmith
journal, October 2015

Lattice Thermal Conductivity in Disordered Harmonic and Anharmonic Crystal Models
journal, August 1967

  • Payton, Daniel N.; Rich, Marvin; Visscher, William M.
  • Physical Review, Vol. 160, Issue 3
  • DOI: 10.1103/PhysRev.160.706

Dynamical mechanism of phase transitions in A -site ferroelectric relaxor ( Na 1 / 2 Bi 1 / 2 ) TiO 3
journal, October 2014

Generalized Grüneisen Parameters in the Anisotropic Debye Model
journal, March 1965

Anharmonic crystals
journal, January 1968

    Sort by:
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: