Minimum thermal conductivity in periodically twinned SrTiO3

WX Li and X Chen and ZX Zheng and YP Chen, COMPUTATIONAL MATERIALS SCIENCE, 112, 107-112 (2016).

DOI: 10.1016/j.commatsci.2015.10.020

In this work we present non-equilibrium molecular dynamics simulation results of the thermal conductivity of periodically twinned SrTiO3 as a function of twin boundary spacing and specimen size. We show that the thermal conductivity of SrTiO3 can be significantly reduced through incorporating twin boundaries. Simulation results demonstrate that the periodically twinned SrTiO3 exhibits a minimum in thermal conductivity at a critical twin spacing, and the critical twin spacing is found to increase with the size of the specimen. The mechanism underlying the minimum thermal conductivity is identified. In addition, the results of the effect of simulation cell size reveal an appreciable contribution from long wavelength or long mean free path phonons to the thermal conductivity of twinned SrTiO3. (C) 2015 Elsevier B.V. All rights reserved.

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