291987 Computational Method for Bulk ZnO Thermal Conductivity

Monday, October 29, 2012
Hall B (Convention Center )
Zhou Yu1, Cynthia Lo2, Maria Stoica1 and Alireza Faghaninia1, (1)Energy, Environmental and Chemical Engineering, Washington University in St. Louis, St. Louis, MO, (2)Department of Energy, Environmental and Chemical Engineering, Washington University in St. Louis, St. Louis, MO

It is generally shown that hermal conductivity of ZnO bulk system is of an important property of thermoelectric materials in transferring waste heat to electricity. In this paper, we will study the computational method of calculating ZnO bulk system thermal conductivity using the Equilibrium Molecular Dynamics (or Green Kubo) simulation on MedeA and LAMMPS. The Green Kubo method and Non-equilibrium Molecular Dynamics (NEMD) method will be compared in this paper. The Green Kubo method with periodic systems is doing a better job with zinc oxide system. We will also analyze the different factors affecting the accuracy of the thermal conductivity calculation. We have a result of ZnO bulk system at 300K that has a thermal conductivity of 123W/mK, which is proved to be reasonably close to the experimental data. With this method and code, we are able to do more calculations on thermal conductivity on nanowire ZnO and doped ZnO bulk systems.

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