|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Effect of Bicrystallography on Thermal Resistance of Grain Boundaries
||J. Hickman, Yuri Mishin
|On-Site Speaker (Planned)
Thermal resistance of grain boundaries (GBs) may strongly affect the heat transport in polycrystalline materials. Phonon scattering by GBs is largely responsible for the strong effect of microstructure on the efficiency of thermoelectric materials and devices. We apply non-equilibrium molecular dynamics simulations with a new highly-optimized atomistic potential to study the effect of GB structure and bicrystallography on thermal resistance of GBs in silicon. The relations between the thermal resistance and GB characteristics obtained in this work may guide the design of optimized microstructures in Si solar cells and other applications of phonon engineering.
||Planned: Supplemental Proceedings volume