Survey of ab initio phonon thermal transport

Lindsay, Lucas R.; Hua, Chengyun; Ruan, Xiulin; Lee, Sangyeop

doi:10.1016/j.mtphys.2018.11.008

Title: Survey of ab initio phonon thermal transport

Abstract

The coupling of lattice dynamics and phonon transport methodologies with density functional theory has become a powerful tool for calculating lattice thermal conductivity (κ) with demonstrated quantitative accuracy and applicability to a wide range of materials. More importantly, these first-principles transport methods lack empirical tuning parameters so that reliable predictions of κ behaviors in new and old materials can be formulated. Since its inception nearly a decade ago, first-principles thermal transport has vastly expanded the range of materials examined, altered our physical intuition of phonon interactions and transport behaviors, provided deeper understanding of experiments, and accelerated the design of materials for targeted thermal functionalities. Such advances are critically important for developing novel thermal management materials and strategies as heat sets challenging operating limitations on engines, microelectronics, and batteries. Here, this article provides a comprehensive survey of first-principles Peierls-Boltzmann thermal transport as developed in the literature over the last decade, with particular focus on more recent advances. Lastly, this review will demonstrate the wide variety of calculations accessible to first-principles transport methods (including dimensionality, pressure, and defects), highlight unusual properties and predictions that have been made, and discuss some challenges and behaviors that lie beyond.

Authors:

^[1];

^[2]; Lee, Sangyeop ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Purdue Univ., West Lafayette, IN (United States)
Univ. of Pittsburgh, PA (United States)

Publication Date:: 2018-12-20

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE

OSTI Identifier:: 1490581

Alternate Identifier(s):: OSTI ID: 1637237

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Materials Today Physics

Additional Journal Information:: Journal Volume: 7; Journal Issue: C; Journal ID: ISSN 2542-5293

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Boltzmann equation; Density functional theory; Lattice conductivity

Citation Formats


                    Lindsay, Lucas R., Hua, Chengyun, Ruan, Xiulin, and Lee, Sangyeop. Survey of ab initio phonon thermal transport.  United States: N. p., 2018. 
Web.  doi:10.1016/j.mtphys.2018.11.008.

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                    Lindsay, Lucas R., Hua, Chengyun, Ruan, Xiulin, & Lee, Sangyeop. Survey of ab initio phonon thermal transport.  United States.  https://doi.org/10.1016/j.mtphys.2018.11.008

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                    Lindsay, Lucas R., Hua, Chengyun, Ruan, Xiulin, and Lee, Sangyeop. Thu .  
"Survey of ab initio phonon thermal transport".  United States.  https://doi.org/10.1016/j.mtphys.2018.11.008.  https://www.osti.gov/servlets/purl/1490581.

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@article{osti_1490581,

  title        = {Survey of ab initio phonon thermal transport},

  author       = {Lindsay, Lucas R. and Hua, Chengyun and Ruan, Xiulin and Lee, Sangyeop},

  abstractNote = {The coupling of lattice dynamics and phonon transport methodologies with density functional theory has become a powerful tool for calculating lattice thermal conductivity (κ) with demonstrated quantitative accuracy and applicability to a wide range of materials. More importantly, these first-principles transport methods lack empirical tuning parameters so that reliable predictions of κ behaviors in new and old materials can be formulated. Since its inception nearly a decade ago, first-principles thermal transport has vastly expanded the range of materials examined, altered our physical intuition of phonon interactions and transport behaviors, provided deeper understanding of experiments, and accelerated the design of materials for targeted thermal functionalities. Such advances are critically important for developing novel thermal management materials and strategies as heat sets challenging operating limitations on engines, microelectronics, and batteries. Here, this article provides a comprehensive survey of first-principles Peierls-Boltzmann thermal transport as developed in the literature over the last decade, with particular focus on more recent advances. Lastly, this review will demonstrate the wide variety of calculations accessible to first-principles transport methods (including dimensionality, pressure, and defects), highlight unusual properties and predictions that have been made, and discuss some challenges and behaviors that lie beyond.},

  doi          = {10.1016/j.mtphys.2018.11.008},

  journal      = {Materials Today Physics},

  number       = C,

  volume       = 7,

  place        = {United States},

  year         = {2018},

  month        = {12}

}

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Ultralow thermal conductivity in all-inorganic halide perovskites
journal, July 2017

Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths
journal, October 2014

Zur Theorie der spezifischen Wärmen
journal, January 1912

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

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

Zur kinetischen Theorie der Wärmeleitung in Kristallen
journal, January 1929

Phonon conduction in PbSe, PbTe, and PbTe $_{1 - x}$ Se $_{x}$ from first-principles calculations
journal, May 2012

Thermal conductivity of bulk and nanowire Mg $_{2}$ Si $_{x}$ Sn $_{1 - x}$ alloys from first principles
journal, November 2012

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

Tensile strains give rise to strong size effects for thermal conductivities of silicene, germanene and stanene
journal, January 2016

An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity
journal, July 1995

Ab initio variational approach for evaluating lattice thermal conductivity
journal, July 2013

Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon
journal, December 1988

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

Adiabatic bond charge model for the phonons in diamond, Si, Ge, and $α - Sn$
journal, May 1977

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

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

First-principles computation of material properties: the ABINIT software project
journal, November 2002

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

Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory
journal, August 1995

Phonon linewidth in III-V semiconductors from density-functional perturbation theory
journal, May 1998

Pressure Dependence of Raman Linewidth in Semiconductors
journal, January 2001

Raman tensor calculated from the $2 n + 1$ theorem in density-functional theory
journal, September 2002

Ab initio calculation of the linewidth of various phonon modes in germanium and silicon
journal, April 2003

Intrinsic lifetimes and anharmonic frequency shifts of long-wavelength optical phonons in polar crystals
journal, January 2004

Phonon Anharmonicities in Graphite and Graphene
journal, October 2007

Ultralow-loss polaritons in isotopically pure boron nitride
journal, December 2017

Lattice dynamics and thermal conductivity of skutterudites ${CoSb}_{3}$ and ${IrSb}_{3}$ from first principles: Why ${IrSb}_{3}$ is a better thermal conductor than ${CoSb}_{3}$
journal, September 2014

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

Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
journal, May 2014

Distributions of phonon lifetimes in Brillouin zones
journal, March 2015

Phonon Transport Simulator (PhonTS)
journal, July 2015

Lattice thermal conductivity of MgO at conditions of Earth's interior
journal, February 2010

Thermal conductivity of half-Heusler compounds from first-principles calculations
journal, September 2011

Ab initio thermal transport in compound semiconductors
journal, April 2013

Resonant bonding leads to low lattice thermal conductivity
journal, April 2014

Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles
journal, February 2014

Accelerating evaluation of converged lattice thermal conductivity
journal, January 2018

Effect of exchange–correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon
journal, December 2015

First-principles phonon thermal transport in graphene: Effects of exchange-correlation and type of pseudopotential
journal, June 2018

Thermal conductivity of argon at high pressure from first principles calculations
journal, August 2013

Phonon thermal transport in strained and unstrained graphene from first principles
journal, April 2014

First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS
journal, September 2015

Phonon transport in perovskite SrTiO ₃ from first principles
journal, June 2015

Isotope scattering and phonon thermal conductivity in light atom compounds: LiH and LiF
journal, November 2016

First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering
journal, June 2016

First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, ${Sb}_{2} {Te}_{3}$ , and ${Ge}_{2} {Sb}_{2} {Te}_{5}$
journal, January 2017

Thermal conductivity of skutterudite CoSb3 from first principles: Substitution and nanoengineering effects
journal, January 2015

Anharmonic properties in $M g_{2} X$ $(X = C, Si, Ge, Sn, Pb)$ from first-principles calculations
journal, August 2015

Ultralow Thermal Conductivity in Full Heusler Semiconductors
journal, July 2016

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization
journal, November 2015

Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods
journal, August 2017

Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
journal, January 2016

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

Three-phonon phase space and lattice thermal conductivity in semiconductors
journal, March 2008

Role of Three-Phonon and Four-Phonon Processes in Thermal Transport of Single-Walled Carbon Nanotubes
journal, June 2013

Metric for strong intrinsic fourth-order phonon anharmonicity
journal, May 2017

Four-phonon scattering significantly reduces intrinsic thermal conductivity of solids
journal, October 2017

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

High thermal conductivity in cubic boron arsenide crystals
journal, July 2018

Unusual high thermal conductivity in boron arsenide bulk crystals
journal, July 2018

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013

Four-phonon scattering reduces intrinsic thermal conductivity of graphene and the contributions from flexural phonons
journal, January 2018

Unified first-principles theory of thermal properties of insulators
journal, August 2018

Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity
journal, August 2018

Electron-phonon interaction using Wannier functions
journal, October 2007

EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions
journal, December 2010

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
journal, December 2016

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

First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs
journal, February 2017

Significant Reduction of Lattice Thermal Conductivity by the Electron-Phonon Interaction in Silicon with High Carrier Concentrations: A First-Principles Study
journal, March 2015

Thermal transport by phonons and electrons in aluminum, silver, and gold from first principles
journal, February 2016

Fermi Surface Nesting and Phonon Frequency Gap Drive Anomalous Thermal Transport
journal, October 2018

First principles phonon calculations in materials science
journal, November 2015

Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
journal, May 2014

Temperature-dependent effective third-order interatomic force constants from first principles
journal, October 2013

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations
journal, October 2014

Self-Consistent Phonon Formulation of Anharmonic Lattice Dynamics
journal, January 1970

Self-consistent phonon calculations of lattice dynamical properties in cubic ${SrTiO}_{3}$ with first-principles anharmonic force constants
journal, August 2015