Molecular Dynamics Simulations of the Thermal Conductivities of Group IV Bulk Materials and Nanowires

We present the results of equilibrium molecular dynamics simulations of the thermal conductivities of bulk C, Si, Ge, and SiC using the Green-Kubo formalism. We use an empirical interatomic potential developed by Tersoff [1] and investigate the effects of modifications to this potential suggested by Porter et al [2]. We also investigate the effects of choosing a symmetric versus nonsymmetric definition of the local heat. A generalization of this approach to study the dependence of the thermal conductivity of SiGe nanowires on their size and composition will also be presented. [1] J. Tersoff, PRB 39 (8), 5566-5568 [2] L. Porter, J. Li, S. Yip, J. Nuc. Matl. 246 (1997) 53-59 This work was performed under the auspices of the U.S. Dept. of Energy at the University of California/Lawrence Livermore National Laboratory under contract no. W-7405-Eng-48.