Pitt | Swanson Engineering
MEMS professor co-authors review paper in Materials Today Physics

Sangyeop 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)

3/11/2019

Contact: Paul Kovach