Violation of the T–1 Relationship in the Lattice Thermal Conductivity of Mg3Sb2 with Locally Asymmetric Vibrations

Zhu, Yifan; Xia, Yi; Wang, Yancheng; Sheng, Ye; Yang, Jiong; Fu, Chenguang; Li, Airan; Zhu, Tiejun; Luo, Jun; Wolverton, Christopher; Snyder, G. Jeffrey; Liu, Jianjun; Zhang, Wenqing

doi:10.34133/2020/4589786

Title: Violation of the T^–1 Relationship in the Lattice Thermal Conductivity of Mg₃Sb₂ with Locally Asymmetric Vibrations

Journal Article · Mon Nov 30 00:00:00 EST 2020 · Research

DOI:https://doi.org/10.34133/2020/4589786· OSTI ID:1816216

Zhu, Yifan ^[1];

^[2]; Wang, Yancheng ^[3]; Sheng, Ye ^[4];

^[5];

^[6]; Li, Airan ^[7];

^[7];

^[4]; Wolverton, Christopher ^[2];

^[2]; Liu, Jianjun ^[3];

^[8]

Chinese Academy of Sciences, Shanghai (China); Univ. of Chinese Academy of Sciences, Beijing (China); Shanghai Univ. (China)
Northwestern Univ., Evanston, IL (United States)
Chinese Academy of Sciences, Shanghai (China); Univ. of Chinese Academy of Sciences, Beijing (China)
Shanghai Univ. (China)
Chinese Academy of Sciences, Shanghai (China); Shanghai Univ. (China)
Max Planck Inst. for Chemical Physics of Solids, Dresden (Germany)
Zhejiang Univ., Hangzhou (China)
Chinese Academy of Sciences, Shanghai (China); Southern Univ. of Science and Technology, Shenzhen (China)

Most crystalline materials follow the guidelines of T^–1 temperature-dependent lattice thermal conductivity (κ_L) at elevated temperatures. Here, we observe a weak temperature dependence of κ_L in Mg₃Sb₂, T^–0.48 from theory and T^–0.57 from measurements, based on a comprehensive study combining ab initio molecular dynamics calculations and experimental measurements on single crystal Mg₃Sb₂. These results can be understood in terms of the so-called “phonon renormalization” effects due to the strong temperature dependence of the interatomic force constants (IFCs). The increasing temperature leads to the frequency upshifting for those low-frequency phonons dominating heat transport, and more importantly, the phonon-phonon interactions are weakened. In-depth analysis reveals that the phenomenon is closely related to the temperature-induced asymmetric movements of Mg atoms within MgSb₄ tetrahedron. With increasing temperature, these Mg atoms tend to locate at the areas with relatively low force in the force profile, leading to reduced effective 3^rd-order IFCs. The locally asymmetrical atomic movements at elevated temperatures can be further treated as an indicator of temperature-induced variations of IFCs and thus relatively strong phonon renormalization. The present work sheds light on the fundamental origins of anomalous temperature dependence of κ_L in thermoelectrics.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; Natural Science Foundation of China; U.S. Department of Commerce and National Institute of Standards and Technology

Grant/Contract Number:: AC02-05CH11231; 11674211; 51632005; 51761135127

OSTI ID:: 1816216

Journal Information:: Research, Vol. 2020; ISSN 2639-5274

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

References (37)

High thermoelectric cooling performance of n-type Mg ₃ Bi ₂ -based materials Mao, Jun; Zhu, Hangtian; Ding, Zhiwei Science, Vol. 365, Issue 6452 https://doi.org/10.1126/science.aax7792	journal	July 2019
Recent progress and future challenges on thermoelectric Zintl materials Shuai, Jing; Mao, Jun; Song, Shaowei Materials Today Physics, Vol. 1 https://doi.org/10.1016/j.mtphys.2017.06.003	journal	June 2017
Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports Shi, Xun; Yang, Jiong; Salvador, James R. Journal of the American Chemical Society, Vol. 133, Issue 20 https://doi.org/10.1021/ja111199y	journal	May 2011
Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance Zhu, Hangtian; Mao, Jun; Li, Yuwei Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-018-08223-5	journal	January 2019
Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy Qiu, Wujie; Xi, Lili; Wei, Ping Proceedings of the National Academy of Sciences, Vol. 111, Issue 42 https://doi.org/10.1073/pnas.1410349111	journal	October 2014
Copper ion liquid-like thermoelectrics Liu, Huili; Shi, Xun; Xu, Fangfang Nature Materials, Vol. 11, Issue 5, p. 422-425 https://doi.org/10.1038/nmat3273	journal	March 2012
Anharmonic crystals Cowley, R. A. Reports on Progress in Physics, Vol. 31, Issue 1 https://doi.org/10.1088/0034-4885/31/1/303	journal	January 1968
Thermal conductivity of complex materials Snyder, G. Jeffrey; Agne, Matthias T.; Gurunathan, Ramya National Science Review, Vol. 6, Issue 3 https://doi.org/10.1093/nsr/nwz040	journal	March 2019
Rationalizing phonon dispersion for lattice thermal conductivity of solids Chen, Zhiwei; Zhang, Xinyue; Lin, Siqi National Science Review, Vol. 5, Issue 6 https://doi.org/10.1093/nsr/nwy097	journal	September 2018
Thermal conductivity in PbTe from first principles Romero, A. H.; Gross, E. K. U.; Verstraete, M. J. Physical Review B, Vol. 91, Issue 21 https://doi.org/10.1103/PhysRevB.91.214310	journal	June 2015
Unified theory of thermal transport in crystals and glasses Simoncelli, Michele; Marzari, Nicola; Mauri, Francesco Nature Physics, Vol. 15, Issue 8 https://doi.org/10.1038/s41567-019-0520-x	journal	May 2019
High‐Performance N‐type Mg ₃ Sb ₂ towards Thermoelectric Application near Room Temperature Zhang, Fan; Chen, Chen; Yao, Honghao Advanced Functional Materials, Vol. 30, Issue 5 https://doi.org/10.1002/adfm.201906143	journal	November 2019
Achieving band convergence by tuning the bonding ionicity in n‐type Mg ₃ Sb ₂ Sun, Xin; Li, Xin; Yang, Jiong Journal of Computational Chemistry, Vol. 40, Issue 18 https://doi.org/10.1002/jcc.25822	journal	March 2019
Chemical bonding origin of the unexpected isotropic physical properties in thermoelectric Mg3Sb2 and related materials Zhang, Jiawei; Song, Lirong; Sist, Mattia Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06980-x	journal	November 2018
Phase Boundary Mapping to Obtain n-type Mg3Sb2-Based Thermoelectrics Ohno, Saneyuki; Imasato, Kazuki; Anand, Shashwat Joule, Vol. 2, Issue 1 https://doi.org/10.1016/j.joule.2017.11.005	journal	January 2018
Significant Role of Mg Stoichiometry in Designing High Thermoelectric Performance for Mg ₃ (Sb,Bi) ₂ -Based n-Type Zintls Shuai, Jing; Ge, Binghui; Mao, Jun Journal of the American Chemical Society, Vol. 140, Issue 5 https://doi.org/10.1021/jacs.7b12767	journal	January 2018
An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure Peng, Wanyue; Petretto, Guido; Rignanese, Gian-Marco Joule, Vol. 2, Issue 9 https://doi.org/10.1016/j.joule.2018.06.014	journal	September 2018
Thermoelectric properties of Na-doped Zintl compound: Mg3−Na Sb2 Shuai, Jing; Wang, Yumei; Kim, Hee Seok Acta Materialia, Vol. 93 https://doi.org/10.1016/j.actamat.2015.04.023	journal	July 2015
Significant Reduction of Lattice Thermal Conductivity by the Electron-Phonon Interaction in Silicon with High Carrier Concentrations: A First-Principles Study Liao, Bolin; Qiu, Bo; Zhou, Jiawei Physical Review Letters, Vol. 114, Issue 11 https://doi.org/10.1103/PhysRevLett.114.115901	journal	March 2015
Systematic over-estimation of lattice thermal conductivity in materials with electrically-resistive grain boundaries Kuo, Jimmy Jiahong; Wood, Max; Slade, Tyler J. Energy & Environmental Science, Vol. 13, Issue 4 https://doi.org/10.1039/C9EE03921J	journal	January 2020
Growth and transport properties of Mg3X2 (X = Sb, Bi) single crystals Xin, J.; Li, G.; Auffermann, G. Materials Today Physics, Vol. 7 https://doi.org/10.1016/j.mtphys.2018.11.004	journal	December 2018
Metallic n‐Type Mg ₃ Sb ₂ Single Crystals Demonstrate the Absence of Ionized Impurity Scattering and Enhanced Thermoelectric Performance Imasato, Kazuki; Fu, Chenguang; Pan, Yu Advanced Materials, Vol. 32, Issue 16 https://doi.org/10.1002/adma.201908218	journal	March 2020
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Lattice dynamics in Bi $_{2}$ Te $_{3}$ and Sb $_{2}$ Te $_{3}$ : Te and Sb density of phonon states Bessas, D.; Sergueev, I.; Wille, H. -C. Physical Review B, Vol. 86, Issue 22 https://doi.org/10.1103/PhysRevB.86.224301	journal	December 2012
Direct Evidence of Cation Disorder in Thermoelectric Lead Chalcogenides PbTe and PbS Kastbjerg, Sofie; Bindzus, Niels; Søndergaard, Martin Advanced Functional Materials, Vol. 23, Issue 44 https://doi.org/10.1002/adfm.201300722	journal	June 2013
Thermal expansion of some diamondlike crystals Slack, Glen A.; Bartram, S. F. Journal of Applied Physics, Vol. 46, Issue 1 https://doi.org/10.1063/1.321373	journal	January 1975
Linear Thermal Expansion Coefficient of Silicon from 293 to 1000 K Watanabe, Hiromichi; Yamada, Naofumi; Okaji, Masahiro International Journal of Thermophysics, Vol. 25, Issue 1 https://doi.org/10.1023/B:IJOT.0000022336.83719.43	journal	January 2004
Complex Band Structures and Lattice Dynamics of Bi ₂ Te ₃ ‐Based Compounds and Solid Solutions Fang, Teng; Li, Xin; Hu, Chaoliang Advanced Functional Materials, Vol. 29, Issue 28 https://doi.org/10.1002/adfm.201900677	journal	April 2019
Giant anharmonic phonon scattering in PbTe Delaire, O.; Ma, J.; Marty, K. Nature Materials, Vol. 10, Issue 8, p. 614-619 https://doi.org/10.1038/nmat3035	journal	June 2011
Anharmonic Stabilization of the High-Pressure Simple Cubic Phase of Calcium Errea, Ion; Rousseau, Bruno; Bergara, Aitor Physical Review Letters, Vol. 106, Issue 16 https://doi.org/10.1103/PhysRevLett.106.165501	journal	April 2011
Intrinsic Low Thermal Conductivity and Phonon Renormalization Due to Strong Anharmonicity of Single-Crystal Tin Selenide Kang, Joon Sang; Wu, Huan; Li, Man Nano Letters, Vol. 19, Issue 8 https://doi.org/10.1021/acs.nanolett.9b01056	journal	July 2019
Host Structure Engineering in Thermoelectric Clathrates Christensen, M.; Iversen, B. B. Chemistry of Materials, Vol. 19, Issue 20 https://doi.org/10.1021/cm071435p	journal	October 2007
Crystal Structures of Thermoelectric n- and p -type Ba ₈ Ga ₁₆ Ge ₃₀ Studied by Single Crystal, Multitemperature, Neutron Diffraction, Conventional X-ray Diffraction and Resonant Synchrotron X-ray Diffraction Christensen, Mogens; Lock, Nina; Overgaard, Jacob Journal of the American Chemical Society, Vol. 128, Issue 49 https://doi.org/10.1021/ja063695y	journal	December 2006
Heat capacity of Mg3Sb2, Mg3Bi2, and their alloys at high temperature Agne, Matthias T.; Imasato, Kazuki; Anand, Shashwat Materials Today Physics, Vol. 6 https://doi.org/10.1016/j.mtphys.2018.10.001	journal	August 2018
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
An efficient ab-initio quasiharmonic approach for the thermodynamics of solids Huang, Liang-Feng; Lu, Xue-Zeng; Tennessen, Emrys Computational Materials Science, Vol. 120 https://doi.org/10.1016/j.commatsci.2016.04.012	journal	July 2016

Similar Records

Microscopic mechanism of unusual lattice thermal transport in TlInTe₂

Journal Article · Mon Jan 04 00:00:00 EST 2021 · npj Computational Materials · OSTI ID:1816216

Pal, Koushik; Xia, Yi; Wolverton, Chris

Microscopic Mechanisms of Glasslike Lattice Thermal Transport in Cubic Cu₁₂Sb₄S₁₃ Tetrahedrites

Journal Article · Wed Aug 19 00:00:00 EDT 2020 · Physical Review Letters · OSTI ID:1816216

Xia, Yi; Ozoliņš, Vidvuds; Wolverton, Chris

Lattice thermal transport in La₃Cu₃X₄ compounds (X = P, As, Sb, Bi): Interplay of anharmonicity and scattering phase space

Journal Article · Fri Jun 30 00:00:00 EDT 2017 · Physical Review B · OSTI ID:1816216

Pandey, Tribhuwan; Polanco, Carlos A.; Lindsay, Lucas; +1 more

Related Subjects

36 MATERIALS SCIENCE

Title: Violation of the T–1 Relationship in the Lattice Thermal Conductivity of Mg3Sb2 with Locally Asymmetric Vibrations

Citation Formats

References (37)

Similar Records

Related Subjects

Title: Violation of the T^–1 Relationship in the Lattice Thermal Conductivity of Mg₃Sb₂ with Locally Asymmetric Vibrations