Journal
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
Volume 145, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijheatmasstransfer.2019.118791
Keywords
Grain boundary; Kapitza resistance; Thermal conductivity; Phonon density of states
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Funding
- National Natural Science Foundation of China [51576066, 51301069]
- Natural Science Foundation of Hebei Province [E2014502073]
- Fundamental Research Funds for the Central Universities [2017MS123]
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ZnO is a widely used semiconductor material due to its excellent physical and mechanical properties. The thermal transport behavior across a single grain boundary (GB) of bicrystal ZnO with varying tilt angles from 5.45 degrees to 67.38 degrees was investigated using a nonequilibrium molecular dynamics simulation. The GB energy and Kapitza resistance as a function of tilt angle were determined and parameters of the extended Read-Shockley model were calculated. The Kapitza resistance varied monotonically with a GB angle <36 degrees and was nearly constant when the angle was >36 degrees. Furthermore, effective thermal conductivity and Kapitza resistance were found to depend strongly on the sample length and temperature. Finally, we compared the phonon density of states of the two types of GBs and found a mismatch in the low frequency that might 'explain the effect of the GBs structures on heat conduction. (C) 2019 Elsevier Ltd. All rights reserved.
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