| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thermal Transport in Crystalline and Non-crystalline Solids: Theory and Experiments
|
| Presentation Title |
Multi Scale Modeling of the Thermal Conductivity: Combining First Principle Calculations with Monte Carlo |
| Author(s) |
Laurent Chaput, David Lacroix |
| On-Site Speaker (Planned) |
Laurent Chaput |
| Abstract Scope |
Since the last few years it has been possible to determine the lattice thermal conductivity of semiconductors and insulators from first principle calculations. However, those computations are intrinsically limited to bulk crystals.
In this talk we present a method combining ab initio calculations and the Monte Carlo method to obtain the thermal conductivity of nanostructures. The idea is to parametrize the Boltzmann equation with material properties computed for the bulk materials using ab initio calculation, and then to solve the Boltzmann equation in real space using the Monte Carlo method to take into account the boundary conditions. Several examples, based on different materials and nanostructures, will be considered. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |