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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:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2];  [3]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Purdue Univ., West Lafayette, IN (United States)
  3. Univ. of Pittsburgh, PA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1490581
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.
Lindsay, Lucas R., Hua, Chengyun, Ruan, Xiulin, & Lee, Sangyeop. Survey of ab initio phonon thermal transport. United States. doi:10.1016/j.mtphys.2018.11.008.
Lindsay, Lucas R., Hua, Chengyun, Ruan, Xiulin, and Lee, Sangyeop. Thu . "Survey of ab initio phonon thermal transport". United States. doi:10.1016/j.mtphys.2018.11.008.
@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}
}

Journal Article:
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This content will become publicly available on December 20, 2019
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