Skip to main content
SHARE
Publication

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

by Lucas R Lindsay
Publication Type
Journal
Journal Name
Nanoscale and Microscale Thermophysical Engineering
Publication Date
Page Numbers
67 to 84
Volume
20
Issue
2

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. Finally, future challenges and opportunities will be discussed, drawing attention to prospects for methods development and applications.