First principles Peierls-Boltzmann phonon thermal transport: A topical review

Lindsay, Lucas

doi:10.1080/15567265.2016.1218576

Title: First principles Peierls-Boltzmann phonon thermal transport: A topical review

Journal Article · Fri Aug 05 00:00:00 EDT 2016 · Nanoscale and Microscale Thermophysical Engineering

DOI:https://doi.org/10.1080/15567265.2016.1218576· OSTI ID:1331089

Lindsay, Lucas ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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 nano-scale systems. In conclusion, future challenges and opportunities will be discussed, drawing attention to prospects for methods development and applications.

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

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1331089

Journal Information:: Nanoscale and Microscale Thermophysical Engineering, Vol. 20, Issue 2; ISSN 1556-7265

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 70 works

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Phonon thermal transport in strained and unstrained graphene from first principles Lindsay, L.; Li, Wu; Carrete, Jesús Physical Review B, Vol. 89, Issue 15 https://doi.org/10.1103/PhysRevB.89.155426	journal	April 2014
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Resonant bonding leads to low lattice thermal conductivity Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4525	journal	April 2014
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Diameter Dependence of Lattice Thermal Conductivity of Single-Walled Carbon Nanotubes: Study from Ab Initio Yue, Sheng Ying; Ouyang, Tao; Hu, Ming RWTH Aachen University https://doi.org/10.18154/rwth-2016-07715	text	January 2015
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Strongly anisotropic in-plane thermal transport in single-layer black phosphorene. Jain, Ankit; McGaughey, Alan J. H. Carnegie Mellon University https://doi.org/10.1184/r1/6490166	text	January 2015
Raman tensor calculated from the 2n+1 theorem in density-functional theory Deinzer, Gernot; Strauch, Dieter Universität Regensburg https://doi.org/10.5283/epub.1223	text	January 2002
Physically founded phonon dispersions of few-layer materials and the case of borophene [Supplemental information] Carrete, Jesus; Li, Wu; Mingo, Natalio Materials Research Letters, Vol. 4, 2 p. https://doi.org/10.6084/m9.figshare.3188014	other	November 2015
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Length-dependent thermal conductivity in suspended single-layer graphene Xu, Xiangfan; Pereira, Luiz F. C.; Wang, Yu arXiv https://doi.org/10.48550/arxiv.1404.5379	text	January 2014
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Low thermal conductivity and triaxial phononic anisotropy of SnSe Carrete, Jesús; Mingo, Natalio; Curtarolo, Stefano arXiv https://doi.org/10.48550/arxiv.1406.3532	text	January 2014
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Intrinsic lifetimes and anharmonic frequency shifts of long-wavelength optical phonons in polar crystals Deinzer, Gernot; Schmitt, Michael; Mayer, Andreas P. Universität Regensburg https://doi.org/10.5283/epub.1970	text	January 2004
Ab initio theory of the lattice thermal conductivity in diamond Ward, Alister; Broido, David; Stewart, Derek A. Universität Regensburg https://doi.org/10.5283/epub.9466	text	January 2009

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An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library Plata, Jose J.; Nath, Pinku; Usanmaz, Demet npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0046-7	journal	October 2017
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