Lattice instabilities and phonon thermal transport in TlBr
Abstract
Materials with simple crystal structure usually exhibit substantial lattice thermal conductivity due to a scarcity of strong phonon-phonon scattering channels. Yet here we find simple CsCl-structure TlBr to have an extremely low room temperature , while at low temperature we find a high of . This extreme range of conductivity behavior results from lattice-instability-related anharmonicity, effective only at temperatures above . Manipulating these instabilities (e.g., pressure, strain) may yield a pathway to ultralow thermal conductivity via intrinsic phonon resistance in similar materials.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- 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:
- 1615798
- Alternate Identifier(s):
- OSTI ID: 1637375
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 4; Journal Issue: 4; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Pandey, Tribhuwan, Lindsay, Lucas, Sales, Brian C., and Parker, David S. Lattice instabilities and phonon thermal transport in TlBr. United States: N. p., 2020.
Web. doi:10.1103/PhysRevMaterials.4.045403.
Pandey, Tribhuwan, Lindsay, Lucas, Sales, Brian C., & Parker, David S. Lattice instabilities and phonon thermal transport in TlBr. United States. https://doi.org/10.1103/PhysRevMaterials.4.045403
Pandey, Tribhuwan, Lindsay, Lucas, Sales, Brian C., and Parker, David S. Mon .
"Lattice instabilities and phonon thermal transport in TlBr". United States. https://doi.org/10.1103/PhysRevMaterials.4.045403. https://www.osti.gov/servlets/purl/1615798.
@article{osti_1615798,
title = {Lattice instabilities and phonon thermal transport in TlBr},
author = {Pandey, Tribhuwan and Lindsay, Lucas and Sales, Brian C. and Parker, David S.},
abstractNote = {Materials with simple crystal structure usually exhibit substantial lattice thermal conductivity (κlatt) due to a scarcity of strong phonon-phonon scattering channels. Yet here we find simple CsCl-structure TlBr to have an extremely low room temperature κlatt~0.5W/m-K, while at low temperature we find a high κlatt of 155W/m-K. This extreme range of conductivity behavior results from lattice-instability-related anharmonicity, effective only at temperatures above ~30K. Manipulating these instabilities (e.g., pressure, strain) may yield a pathway to ultralow thermal conductivity via intrinsic phonon resistance in similar materials.},
doi = {10.1103/PhysRevMaterials.4.045403},
journal = {Physical Review Materials},
number = 4,
volume = 4,
place = {United States},
year = {Mon Apr 13 00:00:00 EDT 2020},
month = {Mon Apr 13 00:00:00 EDT 2020}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 7 works
Citation information provided by
Web of Science
Web of Science
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:
Intrinsic localized mode and low thermal conductivity of PbSe
journal, January 2017
- Shulumba, Nina; Hellman, Olle; Minnich, Austin J.
- Physical Review B, Vol. 95, Issue 1
Anomalous Lattice Dynamics near the Ferroelectric Instability in PbTe
journal, October 2011
- Zhang, Yi; Ke, Xuezhi; Kent, Paul R. C.
- Physical Review Letters, Vol. 107, Issue 17
Influence of the optical-acoustic phonon hybridization on phonon scattering and thermal conductivity
journal, May 2016
- Li, Wu; Carrete, Jesús; Madsen, Georg K. H.
- Physical Review B, Vol. 93, Issue 20
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
TlBr and TlBrxI1−x crystals for γ-ray detectors
journal, April 2010
- Churilov, Alexei V.; Ciampi, Guido; Kim, Hadong
- Journal of Crystal Growth, Vol. 312, Issue 8
Thermal conductivity in PbTe from first principles
journal, June 2015
- Romero, A. H.; Gross, E. K. U.; Verstraete, M. J.
- Physical Review B, Vol. 91, Issue 21
Revisiting PbTe to identify how thermal conductivity is really limited
journal, May 2018
- Ju, Shenghong; Shiga, Takuma; Feng, Lei
- Physical Review B, Vol. 97, Issue 18
Resonant bonding leads to low lattice thermal conductivity
journal, April 2014
- Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
- Nature Communications, Vol. 5, Issue 1
The low temperature thermal expansion of thallous chloride and thallous bromide
journal, July 1972
- Redmond, A. D.; Yates, B.
- Journal of Physics C: Solid State Physics, Vol. 5, Issue 13
Purification and crystal growth of TlBr for application as a radiation detector
journal, October 2004
- Oliveira, I. B.; Chubaci, J. F. D.; Armelin, M. J. A.
- Crystal Research and Technology, Vol. 39, Issue 10
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Thallium Bromide Nuclear Radiation Detector Development
journal, August 2009
- Churilov, Alexei V.; Ciampi, Guido; Kim, Hadong
- IEEE Transactions on Nuclear Science, Vol. 56, Issue 4
Isotope scattering and phonon thermal conductivity in light atom compounds: LiH and LiF
journal, November 2016
- Lindsay, L.
- Physical Review B, Vol. 94, Issue 17
Lower limit to the thermal conductivity of disordered crystals
journal, September 1992
- Cahill, David G.; Watson, S. K.; Pohl, R. O.
- Physical Review B, Vol. 46, Issue 10, p. 6131-6140
Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach
journal, August 2019
- Isaeva, Leyla; Barbalinardo, Giuseppe; Donadio, Davide
- Nature Communications, Vol. 10, Issue 1
Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline
journal, February 2020
- Xia, Yi; Pal, Koushik; He, Jiangang
- Physical Review Letters, Vol. 124, Issue 6
Distributions of phonon lifetimes in Brillouin zones
journal, March 2015
- Togo, Atsushi; Chaput, Laurent; Tanaka, Isao
- Physical Review B, Vol. 91, Issue 9
Ab initio phonon dispersions for PbTe
journal, December 2008
- An, Jiming; Subedi, Alaska; Singh, D. J.
- Solid State Communications, Vol. 148, Issue 9-10
Thermal Conductivity Reduction and Thermoelectric Figure of Merit Increase by Embedding Nanoparticles in Crystalline Semiconductors
journal, February 2006
- Kim, Woochul; Zide, Joshua; Gossard, Arthur
- Physical Review Letters, Vol. 96, Issue 4
Developing Larger TlBr Detectors—Detector Performance
journal, June 2009
- Kim, H.; Cirignano, L.; Churilov, A.
- IEEE Transactions on Nuclear Science, Vol. 56, Issue 3
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014
- Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng
- Nature, Vol. 508, Issue 7496, p. 373-377
Nanostructured Bulk Silicon as an Effective Thermoelectric Material
journal, August 2009
- Bux, Sabah K.; Blair, Richard G.; Gogna, Pawan K.
- Advanced Functional Materials, Vol. 19, Issue 15, p. 2445-2452
Two-channel model for ultralow thermal conductivity of crystalline Tl 3 VSe 4
journal, June 2018
- Mukhopadhyay, Saikat; Parker, David S.; Sales, Brian C.
- Science, Vol. 360, Issue 6396
Specific heat and thermal-conductivity measurements on cesium and thallous halide crystals at low temperatures
journal, November 1984
- Lawless, W. N.
- Physical Review B, Vol. 30, Issue 10
Phonon-phonon interactions in transition metals
journal, September 2011
- Chaput, Laurent; Togo, Atsushi; Tanaka, Isao
- Physical Review B, Vol. 84, Issue 9
Anharmonic crystals
journal, January 1968
- Cowley, R. A.
- Reports on Progress in Physics, Vol. 31, Issue 1
Unified first-principles theory of thermal properties of insulators
journal, August 2018
- Ravichandran, Navaneetha K.; Broido, David
- Physical Review B, Vol. 98, Issue 8
Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study
journal, January 2011
- Garg, Jivtesh; Bonini, Nicola; Kozinsky, Boris
- Physical Review Letters, Vol. 106, Issue 4
Unified theory of thermal transport in crystals and glasses
journal, May 2019
- Simoncelli, Michele; Marzari, Nicola; Mauri, Francesco
- Nature Physics, Vol. 15, Issue 8
Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics
journal, April 2014
- Li, C. W.; Hellman, O.; Ma, J.
- Physical Review Letters, Vol. 112, Issue 17
Mode Gruneisen parameters and thermal expansion of thallous bromide
journal, September 1975
- Srinivasan, R.; Lakshmi, G.; Ramachandran, V.
- Journal of Physics C: Solid State Physics, Vol. 8, Issue 18
Giant anharmonic phonon scattering in PbTe
journal, June 2011
- Delaire, O.; Ma, J.; Marty, K.
- Nature Materials, Vol. 10, Issue 8, p. 614-619
A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984
- Nosé, Shūichi
- Molecular Physics, Vol. 52, Issue 2
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
Ultralow lattice thermal conductivity of the fully filled skutterudite due to the flat avoided-crossing filler modes
journal, April 2015
- Li, Wu; Mingo, Natalio
- Physical Review B, Vol. 91, Issue 14
Minimum thermal conductivity in the context of diffuson -mediated thermal transport
journal, January 2018
- Agne, Matthias T.; Hanus, Riley; Snyder, G. Jeffrey
- Energy & Environmental Science, Vol. 11, Issue 3
Bulk modulus and high pressure thermal expansion of TlCl and TlBr
journal, July 1998
- Secco, R. A.; Chen, Q.; Secco, E. A.
- Solid State Communications, Vol. 107, Issue 10
Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity
journal, August 2018
- Xia, Yi
- Applied Physics Letters, Vol. 113, Issue 7
Precision Determination of Lattice Constants with a Geiger-Counter X-Ray Diffractometer
journal, September 1955
- Smakula, A.; Kalnajs, J.
- Physical Review, Vol. 99, Issue 6
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Enhanced Born charge and proximity to ferroelectricity in thallium halides
journal, April 2010
- Du, Mao-Hua; Singh, David J.
- Physical Review B, Vol. 81, Issue 14
Avoided crossing of rattler modes in thermoelectric materials
journal, August 2008
- Christensen, Mogens; Abrahamsen, Asger B.; Christensen, Niels B.
- Nature Materials, Vol. 7, Issue 10
Orbitally driven giant phonon anharmonicity in SnSe
journal, October 2015
- Li, C. W.; Hong, J.; May, A. F.
- Nature Physics, Vol. 11, Issue 12
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
Elementare Betrachtungen über die thermische Molekularbewegung in festen Körpern
journal, January 1911
- Einstein, A.
- Annalen der Physik, Vol. 340, Issue 9
Anharmonic stabilization and lattice heat transport in rocksalt β -GeTe
journal, November 2018
- Xia, Yi; Chan, Maria K. Y.
- Applied Physics Letters, Vol. 113, Issue 19
Isotope scattering of large-wave-vector phonons in GaAs and InSb: Deformation-dipole and overlap-shell models
journal, July 1984
- Tamura, Shin-ichiro
- Physical Review B, Vol. 30, Issue 2
Engineering ferroelectric instability to achieve ultralow thermal conductivity and high thermoelectric performance in Sn 1−x Ge x Te
journal, January 2019
- Banik, Ananya; Ghosh, Tanmoy; Arora, Raagya
- Energy & Environmental Science, Vol. 12, Issue 2
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997
- Gonze, Xavier; Lee, Changyol
- Physical Review B, Vol. 55, Issue 16
Lattice thermal transport in compounds : Interplay of anharmonicity and scattering phase space
journal, June 2017
- Pandey, Tribhuwan; Polanco, Carlos A.; Lindsay, Lucas
- Physical Review B, Vol. 95, Issue 22
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008
- Poudel, B.; Hao, Q.; Ma, Y.
- Science, Vol. 320, Issue 5876, p. 634-638
Nanostructures versus Solid Solutions: Low Lattice Thermal Conductivity and Enhanced Thermoelectric Figure of Merit in Pb 9.6 Sb 0.2 Te 10 - x Se x Bulk Materials
journal, November 2006
- Poudeu, Pierre F. P.; D'Angelo, Jonathan; Kong, Huijun
- Journal of the American Chemical Society, Vol. 128, Issue 44
Zero-point and isotope shifts: Relation to thermal shifts
journal, September 1994
- Allen, Philip B.
- Philosophical Magazine B, Vol. 70, Issue 3