Lee, assistant professor of mechanical engineering and materials science, is co-author of a recent article, “Survey of ab initio phonon thermal transport” in Materials Today Physics (vol. 7, 2018, pp. 106-120, DOI 10.1016/j.mtphys.2018.11.008).
According to the abstract:
The coupling of lattice dynamics and phonon
transport methodologies with density functional theory has become a powerful
tool for calculating lattice thermal conductivity (k) 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 k 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.
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.
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.
Dr. Lee, who joined Pitt in 2015, studies nanoscale thermal transport in solid materials, and his research is currently focused on hydrodynamic phonon transport in graphitic materials and thermal transport in fully or partially disordered phase. His group
utilizes Boltzmann transport theory, Green's function method, and molecular dynamics simulation, all of which use interatomic force constants calculated from density functional theory. He earned his BS and MS in mechanical and aerospace engineering
from the Korea Advanced Institute of Science and Technology, and PhD in mechanical engineering from MIT.
Funding for this research was provided by:
Office of Science
Oak Ridge National Laboratory
National Science Foundation (1709307, 1150948, 1705756)
Defense Advanced Research Projects Agency (HR0011-15-2-0037)
Contact: Paul Kovach