Anomalous pressure dependence of thermal conductivities of large mass ratio compounds

Lindsay, Lucas R; Broido, David A.; Carrete, Jesus; Mingo, Natalio; Reinecke, Tom L.

doi:10.1103/PhysRevB.91.121202

Title: Anomalous pressure dependence of thermal conductivities of large mass ratio compounds

Journal Article · Fri Mar 27 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.121202· OSTI ID:1185755

Lindsay, Lucas R ^[1]; Broido, David A. ^[2]; Carrete, Jesus ^[3]; Mingo, Natalio ^[4]; Reinecke, Tom L. ^[5]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Boston College, Chestnut Hill, MA (United States). Dept. of Physics
Alternative Energies and Atomic Energy Commission (CEA), Grenoble (France). Lab. of Innovation for New Energy Technologies and Nanomaterials ( LITEN)
Alternative Energies and Atomic Energy Commission (CEA), Grenoble (France). Lab. of Innovation for New Energy Technologies and Nanomaterials ( LITEN)
Naval Research Lab., Washington, DC (United States)

The lattice thermal conductivities (k) of binary compound materials are examined as a function of hydrostatic pressure P using a first-principles approach. Compound materials with relatively small mass ratios, such as MgO, show an increase in k with P, consistent with measurements. Conversely, compounds with large mass ratios (e.g., BSb, BAs, BeTe, BeSe) exhibit decreasing with increasing P, a behavior that cannot be understood using simple theories of k. This anomalous P dependence of k arises from the fundamentally different nature of the intrinsic scattering processes for heat-carrying acoustic phonons in large mass ratio compounds compared to those with small mass ratios. We find this work demonstrates the power of first principles methods for thermal properties and advances the understanding of thermal transport in non-metals.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; 1402949; N00014-13-1-0234

OSTI ID:: 1185755

Alternate ID(s):: OSTI ID: 1176982

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 12; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 63 works

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References (39)

Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles Lee, Sangyeop; Esfarjani, Keivan; Mendoza, Jonathan Physical Review B, Vol. 89, Issue 8 https://doi.org/10.1103/PhysRevB.89.085206	journal	February 2014
Intrinsic lattice thermal conductivity of semiconductors from first principles Broido, D. A.; Malorny, M.; Birner, G. Applied Physics Letters, Vol. 91, Issue 23 https://doi.org/10.1063/1.2822891	journal	December 2007
ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
Ab initio thermal transport in compound semiconductors Lindsay, L.; Broido, D. A.; Reinecke, T. L. Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.165201	journal	April 2013
Lattice thermal conductivity of MgO at conditions of Earth's interior Tang, X.; Dong, J. Proceedings of the National Academy of Sciences, Vol. 107, Issue 10 https://doi.org/10.1073/pnas.0907194107	journal	February 2010
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Three-phonon phase space and lattice thermal conductivity in semiconductors Lindsay, L.; Broido, D. A. Journal of Physics: Condensed Matter, Vol. 20, Issue 16 https://doi.org/10.1088/0953-8984/20/16/165209	journal	March 2008
Phonon-isotope scattering and thermal conductivity in materials with a large isotope effect: A first-principles study Lindsay, L.; Broido, D. A.; Reinecke, T. L. Physical Review B, Vol. 88, Issue 14 https://doi.org/10.1103/PhysRevB.88.144306	journal	October 2013
Phase transformation of BeSe and BeTe to the NiAs structure at high pressure Luo, H.; Ghandehari, K.; Greene, R. G. Physical Review B, Vol. 52, Issue 10 https://doi.org/10.1103/PhysRevB.52.7058	journal	September 1995
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Effect of mass disorder on the lattice thermal conductivity of MgO periclase under pressure Dalton, Douglas Allen; Hsieh, Wen-Pin; Hohensee, Gregory T. Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep02400	journal	August 2013
First-principles study on the boron antimony compound: First-principles study on the boron antimony compound Cui, Shouxin; Feng, Wenxia; Hu, Haiquan physica status solidi (b), Vol. 246, Issue 1 https://doi.org/10.1002/pssb.200844010	journal	October 2008
Lattice Dynamics of MgO at High Pressure: Theory and Experiment Ghose, Subrata; Krisch, Michael; Oganov, Artem R. Physical Review Letters, Vol. 96, Issue 3 https://doi.org/10.1103/PhysRevLett.96.035507	journal	January 2006
The phonon dispersion relation for magnesium oxide Peckham, G. Proceedings of the Physical Society, Vol. 90, Issue 3 https://doi.org/10.1088/0370-1328/90/3/312	journal	March 1967
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Improved hot‐wire procedure for thermophysical measurements under pressure Håkansson, B.; Andersson, P.; Bäckström, G. Review of Scientific Instruments, Vol. 59, Issue 10 https://doi.org/10.1063/1.1139946	journal	October 1988
First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond? Lindsay, L.; Broido, D. A.; Reinecke, T. L. Physical Review Letters, Vol. 111, Issue 2, Article No. 025901 https://doi.org/10.1103/PhysRevLett.111.025901	journal	July 2013
Thermal conductivity of bulk and nanowire Mg $_{2}$ Si $_{x}$ Sn $_{1 - x}$ alloys from first principles Li, Wu; Lindsay, L.; Broido, D. A. Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174307	journal	November 2012
Lattice dynamics and thermal conductivity of skutterudites ${CoSb}_{3}$ and ${IrSb}_{3}$ from first principles: Why ${IrSb}_{3}$ is a better thermal conductor than ${CoSb}_{3}$ Li, Wu; Mingo, Natalio Physical Review B, Vol. 90, Issue 9 https://doi.org/10.1103/PhysRevB.90.094302	journal	September 2014
Intrinsic thermal conductivity and its anisotropy of wurtzite InN Ma, Jinlong; Li, Wu; Luo, Xiaobing Applied Physics Letters, Vol. 105, Issue 8 https://doi.org/10.1063/1.4893882	journal	August 2014
Isotope scattering of large-wave-vector phonons in GaAs and InSb: Deformation-dipole and overlap-shell models Tamura, Shin-ichiro Physical Review B, Vol. 30, Issue 2 https://doi.org/10.1103/PhysRevB.30.849	journal	July 1984
Thermal conductivity of compound semiconductors: Interplay of mass density and acoustic-optical phonon frequency gap Jain, Ankit; McGaughey, Alan J. H. Journal of Applied Physics, Vol. 116, Issue 7 https://doi.org/10.1063/1.4893185	journal	August 2014
Pressure and temperature effects on the thermal conductivity of CuCl Slack, Glen A.; Andersson, Per Physical Review B, Vol. 26, Issue 4 https://doi.org/10.1103/PhysRevB.26.1873	journal	August 1982
Polar Effects on the Thermal Conductivity of Cubic Boron Nitride under Pressure Mukhopadhyay, Saikat; Stewart, Derek A. Physical Review Letters, Vol. 113, Issue 2 https://doi.org/10.1103/PhysRevLett.113.025901	journal	July 2014
The thermal conductivity and compressibility of several rocks under high pressures Bridgman, P. W. American Journal of Science, Vol. s5-7, Issue 38 https://doi.org/10.2475/ajs.s5-7.38.81	journal	February 1924
Thermal resistivity of die ectric crystals due to four-phonon processes and optical modes Ecsedy, D. J.; Klemens, P. G. Physical Review B, Vol. 15, Issue 12 https://doi.org/10.1103/PhysRevB.15.5957	journal	June 1977
Thermal conductivity of crystalline and amorphous ices and its implications on amorphization and glassy water Andersson, Ove; Inaba, Akira Physical Chemistry Chemical Physics, Vol. 7, Issue 7 https://doi.org/10.1039/b500373c	journal	January 2005
Thermal conductivity of KCl up to 19 kbar Alm, O.; Bäckström, G. Journal of Physics and Chemistry of Solids, Vol. 35, Issue 3 https://doi.org/10.1016/S0022-3697(74)80035-1	journal	January 1974
Lattice dynamics of magnesium oxide Sangster, M. J. L.; Peckham, G.; Saunderson, D. H. Journal of Physics C: Solid State Physics, Vol. 3, Issue 5 https://doi.org/10.1088/0022-3719/3/5/017	journal	May 1970
Phonon conduction in PbSe, PbTe, and PbTe $_{1 - x}$ Se $_{x}$ from first-principles calculations Tian, Zhiting; Garg, Jivtesh; Esfarjani, Keivan Physical Review B, Vol. 85, Issue 18 https://doi.org/10.1103/PhysRevB.85.184303	journal	May 2012
Pressure Induced Metastable Amorphization of BAs: Evidence for a Kinetically Frustrated Phase Transformation Greene, Raymond G.; Luo, Huan; Ruoff, Arthur L. Physical Review Letters, Vol. 73, Issue 18 https://doi.org/10.1103/PhysRevLett.73.2476	journal	October 1994
An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity Omini, M.; Sparavigna, A. Physica B: Condensed Matter, Vol. 212, Issue 2 https://doi.org/10.1016/0921-4526(95)00016-3	journal	July 1995
Thermal Conductivity and Large Isotope Effect in GaN from First Principles Lindsay, L.; Broido, D. A.; Reinecke, T. L. Physical Review Letters, Vol. 109, Issue 9 https://doi.org/10.1103/PhysRevLett.109.095901	journal	August 2012
Thermal Conductivity of Dielectric Solids at High Pressure Hughes, D. S.; Sawin, Fred Physical Review, Vol. 161, Issue 3 https://doi.org/10.1103/PhysRev.161.861	journal	September 1967
Thermal conductivity of compressed $H_{2}$ O to 22 GPa: A test of the Leibfried-Schlömann equation Chen, Bin; Hsieh, Wen-Pin; Cahill, David G. Physical Review B, Vol. 83, Issue 13 https://doi.org/10.1103/PhysRevB.83.132301	journal	April 2011
Thermal conductivity of diamond under extreme pressure: A first-principles study Broido, D. A.; Lindsay, L.; Ward, A. Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115203	journal	September 2012
Beyond the isotropic-model approximation in the theory of thermal conductivity Omini, M.; Sparavigna, A. Physical Review B, Vol. 53, Issue 14 https://doi.org/10.1103/PhysRevB.53.9064	journal	April 1996
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles Skelton, Jonathan M.; Parker, Stephen C.; Togo, Atsushi Physical Review B, Vol. 89, Issue 20 https://doi.org/10.1103/PhysRevB.89.205203	journal	May 2014
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965

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Giant Phonon Anharmonicity and Anomalous Pressure Dependence of Lattice Thermal Conductivity in Y2Si2O7 silicate Luo, Yixiu; Wang, Jiemin; Li, Yiran Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep29801	journal	July 2016
Pressure induced excellent thermoelectric behavior in skutterudites CoSb ₃ and IrSb ₃ Yang, Xiuxian; Dai, Zhenhong; Zhao, Yinchang Physical Chemistry Chemical Physics, Vol. 21, Issue 2 https://doi.org/10.1039/c8cp04301a	journal	January 2019
Effects of tensile strain and finite size on thermal conductivity in monolayer WSe ₂ Yuan, Kunpeng; Zhang, Xiaoliang; Li, Lin Physical Chemistry Chemical Physics, Vol. 21, Issue 1 https://doi.org/10.1039/c8cp06414h	journal	January 2019
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