|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Development of Molecular Dynamics Methods for the Thermal Characterization of Materials
||Jonathan Severin, Philippe Jund
|On-Site Speaker (Planned)
Knowing the thermal conductivity of a material is important whenever thermal transport is involved in a physical property (such as thermoelectricity) or in an industrial process. It is interesting to predict the thermal transport in a material by numerical simulations before investing time and financial resources for synthesis and characterization. Therefore we propose an original and reliable method of determining by parameterized numerical simulations the thermal conductivity of a material by eliminating the existing problems in the current methods. We extend the procedure developed for glasses  based on a heat sink and a heat source in the simulation box, to crystalline materials. The material under study, in a first step, is crystalline iron oxide (mimicking the bulk of an automotive engine) which is the basis of a wider effort to predict material-lubricant interaction.
 P. Jund and R. Jullien, Physical review B 59, 13707 (1999).
||Planned: Supplemental Proceedings volume