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Title: Heat transport in silicon from first-principles calculations

Abstract

Using harmonic and anharmonic force constants extracted from density functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the harmonic, cubic, and quartic force constants, we construct a force field for molecular dynamics. It is exact in the limit of small atomic displacements and thus does not suffer from inaccuracies inherent in semiempirical potentials such as Stillinger-Weber's. By using the Green-Kubo formula and molecular dynamics simulations, we extract the bulk thermal conductivity. This method is accurate at high temperatures where three-phonon processes need to be included to higher orders, but may suffer from size scaling issues. Next, we use perturbation theory (Fermi golden rule) to extract the phonon lifetimes and compute the thermal conductivity κ from the relaxation-time approximation. This method is valid at most temperatures, but will overestimate κ at very high temperatures, where higher-order processes neglected in our calculations also contribute. As a test, these methods are applied to bulk crystalline silicon, and the results are compared and differences are discussed in more detail. The presented methodology paves the way for a systematic approach to model heat transport in solids using multiscalemore » modeling, in which the relaxation time due to anharmonic three-phonon processes is calculated quantitatively, in addition to the usual harmonic properties such as phonon frequencies and group velocities. As a result it also allows the construction of an accurate bulk interatomic potentials database.« less

Authors:
 [1];  [1];  [2]
+ Show Author Affiliations
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  2. Brigham Young Univ., Salt Lake City, UT (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC). Washington, D.C. (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1386850
Alternate Identifier(s):
OSTI ID: 1100619
Grant/Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 84; Journal Issue: 8; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; solar (photovoltaic); solar (thermal); solid state lighting; phonons; thermal conductivity; thermoelectric; defects; mechanical behavior; charge transport; spin dynamics; materials and chemistry by design; optics; synthesis (novel materials); synthesis (self-assembly); synthesis (scalable processing)

Citation Formats

Esfarjani, Keivan, Chen, Gang, and Stokes, Harold T. Heat transport in silicon from first-principles calculations. United States: N. p., 2011. Web. doi:10.1103/PhysRevB.84.085204.
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Esfarjani, Keivan, Chen, Gang, & Stokes, Harold T. Heat transport in silicon from first-principles calculations. United States. https://doi.org/10.1103/PhysRevB.84.085204
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Esfarjani, Keivan, Chen, Gang, and Stokes, Harold T. Tue . "Heat transport in silicon from first-principles calculations". United States. https://doi.org/10.1103/PhysRevB.84.085204. https://www.osti.gov/servlets/purl/1386850.
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@article{osti_1386850,
title = {Heat transport in silicon from first-principles calculations},
author = {Esfarjani, Keivan and Chen, Gang and Stokes, Harold T.},
abstractNote = {Using harmonic and anharmonic force constants extracted from density functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the harmonic, cubic, and quartic force constants, we construct a force field for molecular dynamics. It is exact in the limit of small atomic displacements and thus does not suffer from inaccuracies inherent in semiempirical potentials such as Stillinger-Weber's. By using the Green-Kubo formula and molecular dynamics simulations, we extract the bulk thermal conductivity. This method is accurate at high temperatures where three-phonon processes need to be included to higher orders, but may suffer from size scaling issues. Next, we use perturbation theory (Fermi golden rule) to extract the phonon lifetimes and compute the thermal conductivity κ from the relaxation-time approximation. This method is valid at most temperatures, but will overestimate κ at very high temperatures, where higher-order processes neglected in our calculations also contribute. As a test, these methods are applied to bulk crystalline silicon, and the results are compared and differences are discussed in more detail. The presented methodology paves the way for a systematic approach to model heat transport in solids using multiscale modeling, in which the relaxation time due to anharmonic three-phonon processes is calculated quantitatively, in addition to the usual harmonic properties such as phonon frequencies and group velocities. As a result it also allows the construction of an accurate bulk interatomic potentials database.},
doi = {10.1103/PhysRevB.84.085204},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 8,
volume = 84,
place = {United States},
year = {Tue Aug 23 00:00:00 EDT 2011},
month = {Tue Aug 23 00:00:00 EDT 2011}
}
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https://doi.org/10.1103/PhysRevB.84.085204
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Figures / Tables:

FIG. 1 FIG. 1: Total energy as an atom is moved in the (a) [100], (b) [110], and (c) [111] directions. DFT results are compared with the force field and the Stillinger-Weber potential. MD234 refers to the force field in which all harmonic, cubic, and quartic terms are included, while MD2 refersmore » only to the harmonic force field, etc.« less
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Works referenced in this record:

Phonon Density of States in Germanium at 80 K Measured by Neutron Spectrometry
journal, April 1972

Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

Markoff Random Processes and the Statistical Mechanics of Time‐Dependent Phenomena. II. Irreversible Processes in Fluids
journal, March 1954

  • Green, Melville S.
  • The Journal of Chemical Physics, Vol. 22, Issue 3
  • DOI: 10.1063/1.1740082

Determination of the elastic tensor in low-symmetry structures
journal, July 1998

Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations
journal, February 2009

Domain size effects in molecular dynamics simulation of phonon transport in silicon
journal, October 2006

  • Sun, Lin; Murthy, Jayathi Y.
  • Applied Physics Letters, Vol. 89, Issue 17
  • DOI: 10.1063/1.2364062

The Physics of Phonons
journal, December 1991

  • Srivastava, G. P.; Kresin, Vladimir
  • Physics Today, Vol. 44, Issue 12
  • DOI: 10.1063/1.2810367

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge
journal, February 2010

Empirical chemical pseudopotential theory of molecular and metallic bonding
journal, May 1985

Role of Low-Energy Phonons in Thermal Conduction
journal, August 1954

Cluster scattering effects on phonon conduction in graphene
journal, January 2010

Method to extract anharmonic force constants from first principles calculations
journal, April 2008

Empirical interatomic potential for silicon with improved elastic properties
journal, November 1988

The Physics of Phonons
journal, March 1975

  • Reissland, J. A.; Klemens, Paul G.
  • Physics Today, Vol. 28, Issue 3
  • DOI: 10.1063/1.3068883

Thermal Conductivity of Silicon and Germanium from 3°K to the Melting Point
journal, May 1964

Force constants for substitutional alloys
journal, February 1999

  • Sluiter, Marcel H. F.; Weinert, M.; Kawazoe, Yoshiyuki
  • Physical Review B, Vol. 59, Issue 6
  • DOI: 10.1103/PhysRevB.59.4100

Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
journal, November 1990

Scattering of Neutrons by an Anharmonic Crystal
journal, December 1962

Size effects in molecular dynamics thermal conductivity predictions
journal, June 2010

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
journal, October 1992

Computer simulation of local order in condensed phases of silicon
journal, April 1985

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985

The importance of Grüneisen parameters in developing interatomic potentials
journal, December 1997

  • Porter, Lisa J.; Justo, Joao F.; Yip, Sidney
  • Journal of Applied Physics, Vol. 82, Issue 11
  • DOI: 10.1063/1.366305

Comparison of atomic-level simulation methods for computing thermal conductivity
journal, April 2002

  • Schelling, Patrick K.; Phillpot, Simon R.; Keblinski, Pawel
  • Physical Review B, Vol. 65, Issue 14
  • DOI: 10.1103/PhysRevB.65.144306

Lattice thermal conductivity of silicon from empirical interatomic potentials
journal, July 2005

Thermal conductivity and phonon transport properties of silicon using perturbation theory and the environment-dependent interatomic potential
journal, September 2009

  • Pascual-Gutiérrez, José A.; Murthy, Jayathi Y.; Viskanta, Raymond
  • Journal of Applied Physics, Vol. 106, Issue 6
  • DOI: 10.1063/1.3195080

Molecular-dynamics simulation of thermal conductivity of silicon crystals
journal, January 2000

On the isotope effect in thermal conductivity of silicon
journal, November 2004

  • Inyushkin, A. V.; Taldenkov, A. N.; Gibin, A. M.
  • physica status solidi (c), Vol. 1, Issue 11
  • DOI: 10.1002/pssc.200405341

Anharmonic crystals
journal, January 1968

Spectral Phonon Transport Properties of Silicon Based on Molecular Dynamics Simulations and Lattice Dynamics
journal, February 2008

  • Henry, Asegun S.; Chen, Gang
  • Journal of Computational and Theoretical Nanoscience, Vol. 5, Issue 2
  • DOI: 10.1166/jctn.2008.2454

Size effects in molecular dynamics thermal conductivity predictions
text, January 2010

  • Sellan, Daniel P.; Landry, Eric S.; Turney, J. E.
  • Carnegie Mellon University
  • DOI: 10.1184/r1/6490157
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    journal, December 2014

    • Zhang, Qihao; Ai, Xin; Wang, Lianjun
    • Advanced Functional Materials, Vol. 25, Issue 6
    • DOI: 10.1002/adfm.201402663

    Thermal conductivity of silicon nanowires: From fundamentals to phononic engineering: Thermal conductivity of silicon nanowires: From fundamentals to phononic engineering
    journal, June 2013

    • Zhang, Gang; Zhang, Yong-Wei
    • physica status solidi (RRL) - Rapid Research Letters, Vol. 7, Issue 10
    • DOI: 10.1002/pssr.201307188

    Thermal Conductivity of Nanostructured Semiconductor Alloys
    book, January 2018

    High-performance bulk thermoelectrics with all-scale hierarchical architectures
    journal, September 2012

    • Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
    • Nature, Vol. 489, Issue 7416, p. 414-418
    • DOI: 10.1038/nature11439

    The origin of incipient ferroelectricity in lead telluride
    journal, July 2016

    • Jiang, M. P.; Trigo, M.; Savić, I.
    • Nature Communications, Vol. 7, Issue 1
    • DOI: 10.1038/ncomms12291

    Heat guiding and focusing using ballistic phonon transport in phononic nanostructures
    journal, May 2017

    • Anufriev, Roman; Ramiere, Aymeric; Maire, Jeremie
    • Nature Communications, Vol. 8, Issue 1
    • DOI: 10.1038/ncomms15505

    Hydrodynamic phonon transport in suspended graphene
    journal, February 2015

    • Lee, Sangyeop; Broido, David; Esfarjani, Keivan
    • Nature Communications, Vol. 6, Issue 1
    • DOI: 10.1038/ncomms7290

    Phonon wave interference and thermal bandgap materials
    journal, June 2015

    Thermal conductivity and air-mediated losses in periodic porous silicon membranes at high temperatures
    journal, September 2017

    The effect of non-analytical corrections on the phononic thermal transport in InX (X = S, Se, Te) monolayers
    journal, January 2020

    Computational Study of In-Plane Phonon Transport in Si Thin Films
    journal, September 2014

    • Wang, Xinjiang; Huang, Baoling
    • Scientific Reports, Vol. 4, Issue 1
    • DOI: 10.1038/srep06399

    Measuring Phonon Mean Free Path Distributions by Probing Quasiballistic Phonon Transport in Grating Nanostructures
    journal, November 2015

    • Zeng, Lingping; Collins, Kimberlee C.; Hu, Yongjie
    • Scientific Reports, Vol. 5, Issue 1
    • DOI: 10.1038/srep17131

    A first-principles study on the phonon transport in layered BiCuOSe
    journal, February 2016

    • Shao, Hezhu; Tan, Xiaojian; Liu, Guo-Qiang
    • Scientific Reports, Vol. 6, Issue 1
    • DOI: 10.1038/srep21035

    Perspectives on thermoelectrics: from fundamentals to device applications
    journal, January 2012

    • Zebarjadi, M.; Esfarjani, K.; Dresselhaus, M. S.
    • Energy Environ. Sci., Vol. 5, Issue 1, p. 5147-5162
    • DOI: 10.1039/c1ee02497c

    Nanoscale heat transfer – from computation to experiment
    journal, January 2013

    • Luo, Tengfei; Chen, Gang
    • Physical Chemistry Chemical Physics, Vol. 15, Issue 10
    • DOI: 10.1039/c2cp43771f

    PAW-mediated ab initio simulations on linear response phonon dynamics of anisotropic black phosphorous monolayer for thermoelectric applications
    journal, January 2018

    • Behera, Sushant Kumar; Deb, Pritam
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 41
    • DOI: 10.1039/c8cp04684k

    Ultrahigh thermal conductivity of carbon allotropes with correlations with the scaled Pugh ratio
    journal, January 2019

    • Wang, Fancy Qian; Hu, Ming; Wang, Qian
    • Journal of Materials Chemistry A, Vol. 7, Issue 11
    • DOI: 10.1039/c8ta12236a

    Enhancement and anticipation of the Ioffe–Regel crossover in amorphous/nanocrystalline composites
    journal, January 2019

    • Tlili, A.; Giordano, V. M.; Beltukov, Y. M.
    • Nanoscale, Vol. 11, Issue 44
    • DOI: 10.1039/c9nr03952j

    Emerging interface materials for electronics thermal management: experiments, modeling, and new opportunities
    journal, January 2020

    • Cui, Ying; Li, Man; Hu, Yongjie
    • Journal of Materials Chemistry C, Vol. 8, Issue 31
    • DOI: 10.1039/c9tc05415d

    Nanostructure thermal conductivity prediction by Monte Carlo sampling of phonon free paths
    journal, February 2012

    • McGaughey, Alan J. H.; Jain, Ankit
    • Applied Physics Letters, Vol. 100, Issue 6
    • DOI: 10.1063/1.3683539

    Thermal conductivity of silicon nanowire arrays with controlled roughness
    journal, December 2012

    • Feser, Joseph P.; Sadhu, Jyothi S.; Azeredo, Bruno P.
    • Journal of Applied Physics, Vol. 112, Issue 11
    • DOI: 10.1063/1.4767456

    Lifetime of sub-THz coherent acoustic phonons in a GaAs-AlAs superlattice
    journal, January 2013

    • Maznev, A. A.; Hofmann, Felix; Jandl, Adam
    • Applied Physics Letters, Vol. 102, Issue 4
    • DOI: 10.1063/1.4789520

    Thermal conductivity of silicene from first-principles
    journal, March 2014

    • Xie, Han; Hu, Ming; Bao, Hua
    • Applied Physics Letters, Vol. 104, Issue 13
    • DOI: 10.1063/1.4870586

    Phonon transport in single-layer transition metal dichalcogenides: A first-principles study
    journal, September 2014

    • Gu, Xiaokun; Yang, Ronggui
    • Applied Physics Letters, Vol. 105, Issue 13
    • DOI: 10.1063/1.4896685

    First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides
    journal, January 2015

    • Katre, Ankita; Togo, Atsushi; Tanaka, Isao
    • Journal of Applied Physics, Vol. 117, Issue 4
    • DOI: 10.1063/1.4906461

    Thermal conductivity of nanostructured Si x Ge 1−x in amorphous limit by molecular dynamics simulation
    journal, June 2015

    • Norouzzadeh, Payam; Nozariasbmarz, Amin; Krasinski, Jerzy S.
    • Journal of Applied Physics, Vol. 117, Issue 21
    • DOI: 10.1063/1.4921536

    Anisotropic lattice thermal conductivity in chiral tellurium from first principles
    journal, December 2015

    • Peng, Hua; Kioussis, Nicholas; Stewart, Derek A.
    • Applied Physics Letters, Vol. 107, Issue 25
    • DOI: 10.1063/1.4938203

    Introduction to thermoelectrics
    journal, October 2016

    Role of low-energy phonons with mean-free-paths >0.8 μm in heat conduction in silicon
    journal, June 2016

    • Jiang, Puqing; Lindsay, Lucas; Koh, Yee Kan
    • Journal of Applied Physics, Vol. 119, Issue 24
    • DOI: 10.1063/1.4954674

    Size dictated thermal conductivity of GaN
    journal, September 2016

    • Beechem, Thomas E.; McDonald, Anthony E.; Fuller, Elliot J.
    • Journal of Applied Physics, Vol. 120, Issue 9
    • DOI: 10.1063/1.4962010

    Surface scattering controlled heat conduction in semiconductor thin films
    journal, November 2016

    • Malhotra, Abhinav; Maldovan, Martin
    • Journal of Applied Physics, Vol. 120, Issue 20
    • DOI: 10.1063/1.4968542

    Thermal transport in suspended silicon membranes measured by laser-induced transient gratings
    journal, December 2016

    • Vega-Flick, A.; Duncan, R. A.; Eliason, J. K.
    • AIP Advances, Vol. 6, Issue 12
    • DOI: 10.1063/1.4968610

    Ultrahigh thermal conductivity of isotopically enriched silicon
    journal, March 2018

    • Inyushkin, Alexander V.; Taldenkov, Alexander N.; Ager, Joel W.
    • Journal of Applied Physics, Vol. 123, Issue 9
    • DOI: 10.1063/1.5017778

    Thermal conductivity of hexagonal Si, Ge, and Si 1-x Ge x alloys from first-principles
    journal, May 2018

    • Gu, Xiaokun; Zhao, C. Y.
    • Journal of Applied Physics, Vol. 123, Issue 18
    • DOI: 10.1063/1.5026982

    High-frequency measurements of thermophysical properties of thin films using a modified broad-band frequency domain thermoreflectance approach
    journal, August 2018

    • Shahzadeh, Mohammadreza; Rahman, Mizanur; Hellwig, Olav
    • Review of Scientific Instruments, Vol. 89, Issue 8
    • DOI: 10.1063/1.5037117

    Modulating thermal conduction via phonon spectral coupling
    journal, September 2018

    • Malhotra, Abhinav; Kothari, Kartik; Maldovan, Martin
    • Journal of Applied Physics, Vol. 124, Issue 12
    • DOI: 10.1063/1.5038030

    Towards ultimate impedance of phonon transport by nanostructure interface
    journal, January 2019

    • Ohnishi, Masato; Shiomi, Junichiro
    • APL Materials, Vol. 7, Issue 1
    • DOI: 10.1063/1.5055570

    Phonon relaxation time reconstruction from transient thermal grating experiments and comparison with density functional theory predictions
    journal, January 2019

    • Forghani, Mojtaba; Hadjiconstantinou, Nicolas G.
    • Applied Physics Letters, Vol. 114, Issue 2
    • DOI: 10.1063/1.5062846

    Phonon properties and thermal conductivity from first principles, lattice dynamics, and the Boltzmann transport equation
    journal, January 2019

    • McGaughey, Alan J. H.; Jain, Ankit; Kim, Hyun-Young
    • Journal of Applied Physics, Vol. 125, Issue 1
    • DOI: 10.1063/1.5064602

    Specular reflection leads to maximum reduction in cross-plane thermal conductivity
    journal, June 2019

    • Maldovan, Martin
    • Journal of Applied Physics, Vol. 125, Issue 22
    • DOI: 10.1063/1.5092341

    The effect of external temperature gradients on thermal conductivity in non-equilibrium molecular dynamics simulations: From nanowires to bulk Si
    journal, August 2019

    • Zhang, Enrui; Yao, Yunpeng; Gao, Tianyu
    • The Journal of Chemical Physics, Vol. 151, Issue 6
    • DOI: 10.1063/1.5107485

    Thermal conductivity of strained silicon: Molecular dynamics insight and kinetic theory approach
    journal, August 2019

    • Kuryliuk, Vasyl; Nepochatyi, Oleksii; Chantrenne, Patrice
    • Journal of Applied Physics, Vol. 126, Issue 5
    • DOI: 10.1063/1.5108780

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    journal, October 2019

    • Yang, Lin; Zhang, Qian; Wei, Zhiyong
    • Journal of Applied Physics, Vol. 126, Issue 15
    • DOI: 10.1063/1.5119727

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    journal, January 2020

    • Bodzenta, Jerzy; Kaźmierczak-Bałata, Anna; Harris, Kurt
    • Journal of Applied Physics, Vol. 127, Issue 3
    • DOI: 10.1063/1.5125062

    Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy
    journal, October 2014

    • Qiu, Wujie; Xi, Lili; Wei, Ping
    • Proceedings of the National Academy of Sciences, Vol. 111, Issue 42
    • DOI: 10.1073/pnas.1410349111

    Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion
    journal, November 2015

    • Zhou, Jiawei; Liao, Bolin; Qiu, Bo
    • Proceedings of the National Academy of Sciences, Vol. 112, Issue 48
    • DOI: 10.1073/pnas.1512328112

    Evaluating Broader Impacts of Nanoscale Thermal Transport Research
    journal, April 2015

    • Shi, Li; Dames, Chris; Lukes, Jennifer R.
    • Nanoscale and Microscale Thermophysical Engineering, Vol. 19, Issue 2
    • DOI: 10.1080/15567265.2015.1031857

    First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors
    journal, March 2016

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    journal, May 2012

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    journal, May 2014

    Advances in the measurement and computation of thermal phonon transport properties
    journal, January 2015

    Modal analysis of the thermal conductivity of nanowires: examining unique thermal transport features
    journal, May 2018

    • Samaraweera, Nalaka; Larkin, Jason M.; Chan, Kin L.
    • Journal of Physics: Condensed Matter, Vol. 30, Issue 22
    • DOI: 10.1088/1361-648x/aabe54

    A formalism for calculating the modal contributions to thermal interface conductance
    journal, September 2015

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    journal, January 2017

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    journal, July 2019

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    journal, October 2019

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    journal, May 2018

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    journal, October 2017

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    journal, November 2012

    Experimental observation of high thermal conductivity in boron arsenide
    journal, July 2018

    Engineering thermal transport in SiGe-based nanostructures for thermoelectric applications
    journal, August 2015

    • Upadhyaya, Meenakshi; Khatami, Seyedeh Nazanin; Aksamija, Zlatan
    • Journal of Materials Research, Vol. 30, Issue 17
    • DOI: 10.1557/jmr.2015.202

    Nano-microstructural control of phonon engineering for thermoelectric energy harvesting
    journal, March 2018

    • Liu, Zihang; Mao, Jun; Liu, Te-Huan
    • MRS Bulletin, Vol. 43, Issue 3
    • DOI: 10.1557/mrs.2018.7

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    journal, March 2019

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    • DOI: 10.3390/nano9030414

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    text, January 2017

    Influence of mass contrast in alloy phonon scattering
    journal, January 2014

    • Shiga, Takuma; Hori, Takuma; Shiomi, Junichiro
    • Japanese Journal of Applied Physics, Vol. 53, Issue 2
    • DOI: 10.7567/jjap.53.021802

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    journal, March 2014

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    • Advanced Materials, Vol. 26, Issue 14
    • DOI: 10.1002/adma.201305929

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    • DOI: 10.1007/s11664-014-3324-x

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    • DOI: 10.1038/s41467-017-00584-7

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    • DOI: 10.1063/1.5031757

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    • DOI: 10.1063/1.5043170

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    • DOI: 10.1063/1.5065904

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    • DOI: 10.1063/1.5081722

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    • Applied Physics Letters, Vol. 115, Issue 10
    • DOI: 10.1063/1.5111157

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    journal, September 2019

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    • Journal of Applied Physics, Vol. 126, Issue 12
    • DOI: 10.1063/1.5115165

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    journal, May 2015

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    journal, December 2015

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    journal, September 2015

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    text, January 2018

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    text, January 2017

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    journal, October 2017

    • Yarali, Milad; Wu, Xufei; Gupta, Tushar
    • Advanced Functional Materials, Vol. 27, Issue 46
    • DOI: 10.1002/adfm.201704357

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    journal, June 2015

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    • Nature Nanotechnology, Vol. 10, Issue 8
    • DOI: 10.1038/nnano.2015.109

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    journal, October 2016

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    journal, January 2019

    • Zhou, Yu; Zhao, Ying-Qin; Zeng, Zhao-Yi
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 27
    • DOI: 10.1039/c9cp02020a

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    journal, August 2014

    • Jain, Ankit; McGaughey, Alan J. H.
    • Journal of Applied Physics, Vol. 116, Issue 7
    • DOI: 10.1063/1.4893185

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    • Journal of Applied Physics, Vol. 117, Issue 2
    • DOI: 10.1063/1.4905540

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    journal, February 2016

    • Gu, Xiaokun; Li, Baowen; Yang, Ronggui
    • Journal of Applied Physics, Vol. 119, Issue 8
    • DOI: 10.1063/1.4942827

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    journal, September 2016

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    journal, July 2019

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    journal, August 2017

    • Maire, Jeremie; Anufriev, Roman; Yanagisawa, Ryoto
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    • DOI: 10.1126/sciadv.1700027

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    journal, November 2019

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    • Science Advances, Vol. 5, Issue 11
    • DOI: 10.1126/sciadv.aaw0456

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    text, January 2013

    • Jain, Ankit; Yu, Ying-Ju; McGaughey, Alan J. H.
    • Carnegie Mellon University
    • DOI: 10.1184/r1/6490082

    Spatial Manipulation of Thermal Flux in Nanoscale Films
    text, January 2017

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    journal, March 2013

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    • Nature Communications, Vol. 4, Issue 1
    • DOI: 10.1038/ncomms2630

    Thermal transport in phononic crystals and the observation of coherent phonon scattering at room temperature
    journal, June 2015

    • Alaie, Seyedhamidreza; Goettler, Drew F.; Su, Mehmet
    • Nature Communications, Vol. 6, Issue 1
    • DOI: 10.1038/ncomms8228

    Cool electronics
    journal, January 2015

    • Cho, Jungwan; Goodson, Kenneth E.
    • Nature Materials, Vol. 14, Issue 2
    • DOI: 10.1038/nmat4194

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    journal, January 2018

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    • Pereverzev, Andrey; Sewell, Thomas D.; Thompson, Donald L.
    • The Journal of Chemical Physics, Vol. 140, Issue 10
    • DOI: 10.1063/1.4866896

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    journal, March 2015

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    • Applied Physics Letters, Vol. 106, Issue 11
    • DOI: 10.1063/1.4916078

    A simple Boltzmann transport equation for ballistic to diffusive transient heat transport
    journal, April 2015

    • Maassen, Jesse; Lundstrom, Mark
    • Journal of Applied Physics, Vol. 117, Issue 13
    • DOI: 10.1063/1.4916245

    Propagation of THz acoustic wave packets in GaN at room temperature
    journal, February 2018

    • Maznev, A. A.; Hung, T. -C.; Yao, Y. -T.
    • Applied Physics Letters, Vol. 112, Issue 6
    • DOI: 10.1063/1.5008852

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    journal, January 2019

    • Zeng, Yuqiang; Marconnet, Amy
    • Journal of Applied Physics, Vol. 125, Issue 3
    • DOI: 10.1063/1.5048626

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    journal, June 2017

    • Malhotra, Abhinav; Kothari, Kartik; Maldovan, Martin
    • Nanoscale and Microscale Thermophysical Engineering, Vol. 21, Issue 3
    • DOI: 10.1080/15567265.2017.1334724

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    text, January 2018

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    • Advanced Functional Materials, Vol. 30, Issue 8
    • DOI: 10.1002/adfm.201906718

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    journal, May 2018

    • Lorenzi, Bruno; Dettori, Riccardo; Dunham, Marc T.
    • Journal of Electronic Materials, Vol. 47, Issue 9
    • DOI: 10.1007/s11664-018-6337-z

    The best nanoparticle size distribution for minimum thermal conductivity
    journal, March 2015

    • Zhang, Hang; Minnich, Austin J.
    • Scientific Reports, Vol. 5, Issue 1
    • DOI: 10.1038/srep08995

    Thermal boundary conductance between high thermal conductivity boron arsenide and silicon
    journal, February 2020

    • Wei, Zhiyong; Yang, Ze; Liu, Ming
    • Journal of Applied Physics, Vol. 127, Issue 5
    • DOI: 10.1063/1.5139669

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    journal, May 2015

    • Regner, Keith T.; Freedman, Justin P.; Malen, Jonathan A.
    • Nanoscale and Microscale Thermophysical Engineering, Vol. 19, Issue 3
    • DOI: 10.1080/15567265.2015.1045640

    Anharmonic, dimensionality and size effects in phonon transport
    journal, November 2017

    • Thomas, Iorwerth O.; Srivastava, G. P.
    • Journal of Physics: Condensed Matter, Vol. 29, Issue 50
    • DOI: 10.1088/1361-648x/aa995e

    Localization of vibrational modes leads to reduced thermal conductivity of amorphous heterostructures
    journal, May 2018

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    journal, September 2019

    • DeCoster, Mallory E.; Chen, Xin; Zhang, Kai
    • Advanced Functional Materials, Vol. 29, Issue 46
    • DOI: 10.1002/adfm.201904073

    Radial quasiballistic transport in time-domain thermoreflectance studied using Monte Carlo simulations
    journal, April 2014

    • Ding, D.; Chen, X.; Minnich, A. J.
    • Applied Physics Letters, Vol. 104, Issue 14
    • DOI: 10.1063/1.4870811

    A scattering rate model for accelerated evaluation of lattice thermal conductivity bypassing anharmonic force constants
    journal, May 2019

    • Xie, Han; Yan, Jiahao; Gu, Xiaokun
    • Journal of Applied Physics, Vol. 125, Issue 20
    • DOI: 10.1063/1.5091504

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    text, January 2012

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    text, January 2015

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    text, January 2015

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    text, January 2018

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    text, January 2019

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    text, January 2019

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