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

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.
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Nanoscale and Microscale Thermophysical Engineering
Additional Journal Information:
Journal Volume: 20; Journal Issue: 2; Journal ID: ISSN 1556-7265
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
thermal transport; photon scattering; first principles; density functional theory
OSTI Identifier: