About this Abstract |
| Meeting |
MS&T26: Materials Science & Technology
|
| Symposium
|
Energy Materials for Sustainable Development
|
| Presentation Title |
How Chemical Bonding Shapes the Lattice Thermal Conductivity |
| Author(s) |
Keivan Esfarjani |
| On-Site Speaker (Planned) |
Keivan Esfarjani |
| Abstract Scope |
Recent progress in Boltzmann transport modeling combined with first-principles DFT calculations now enables routine and accurate prediction of the lattice thermal conductivity. Building on a lattice dynamics formalism we previously developed for computing phonon dispersions and scattering rates from second- and third-order force constants, we have recently established how the occupation of antibonding electronic states weakens interatomic bonds and thereby suppresses thermal transport. I will present these developments and apply them to chalcogenophosphides, a new class of low-dimensional materials, to resolve inconsistencies in their experimental thermal characterization. Beyond chalcogenophosphates, I will discuss the nature of chemical bonding in metavalent materials and show how their antibonding nature emerges as a key factor governing their thermal conductivity. |