First Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review

Lindsay, Lucas

doi:10.1080/15567265.2016.1218576

Cited by 129Thermal properties of materialsThermoelastic and Magnetoelastic PhenomenaGas Dynamics and Kinetic Theory

First Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review

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Lindsay, Lucas·2016·Nanoscale and Microscale Thermophysical Engineering

DOI 10.1080/15567265.2016.1218576

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Abstract

The advent of coupled thermal transport calculations with interatomic forces derived from density functional theory has ushered in a new era of fundamental microscopic insight into lattice thermal conductivity. Subsequently, significant new understanding of phonon transport behavior has been developed with these methods, and because they are parameter free and successfully benchmarked against a variety of systems, they also provide reliable predictions of thermal transport in systems for which little is known. This topical review will describe the foundation from which first principles Peierls-Boltzmann transport equation methods have been developed and briefly describe important necessary ingredients for accurate calculations. Sample highlights of reported work will be presented to illustrate the capabilities and challenges of these techniques and to demonstrate the suite of tools available, with an emphasis on thermal transport in micro- and nanoscale systems. Finally, future challenges and opportunities will be discussed, drawing attention to prospects for methods development and applications.

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Recent advances in atomistic simulations have enabled the calculations of phonon properties including phonon dispersions and phonon lifetimes with good accuracy, even without input parameters.
“Recent advances in atomistic simulations have enabled the calculations of phonon properties including phonon dispersions and phonon lifetimes with good accuracy, even without input parameters. 196-200”
From Tutorial: Time-domain thermoreflectance (TDTR) for thermal property characterization of bulk and thin film materials (2018) · cites this paper as [199]

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Authors: Lindsay, L.
Affiliations: Oak Ridge National Laboratory (US)
Corresponding author: Lindsay, Lucas
ORCID: Lindsay, Lucas
Venue: Nanoscale and Microscale Thermophysical Engineering
Publisher: Informa UK Limited
Published: 2016-04-02
Volume: 20
Issue: 2
Pages: 67-84
ISSN: 1556-7265 (ISSN-L)
1556-7273
DOI: 10.1080/15567265.2016.1218576
OpenAlex: W2484776042
Cited by: 129
References: 144
Citations by year: 2026: 13 · 2025: 16 · 2024: 11 · 2023: 13 · 2022: 17 · 2021: 11 · 2020: 12 · 2019: 13 · 2018: 14 · 2017: 7 · 2016: 2
FWCI: 5.35
Type: journal article
Language: en
Open access: green
www.osti.gov
Locations: Nanoscale and Microscale Thermophysical Engineering (publishedVersion)
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
Funders: U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences (1)
Topics: Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
Physical Sciences › Engineering › Mechanics of Materials › Thermoelastic and Magnetoelastic Phenomena
Physical Sciences › Mathematics › Applied Mathematics › Gas Dynamics and Kinetic Theory
Keywords: phonon thermal transport, lattice thermal conductivity, first-principles calculations, density functional theory, interatomic forces, nanoscale heat transfer, phonon transport

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First Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review

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