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Title: Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.
Authors:
;  [1] ;  [2]
  1. Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, Missouri 65211 (United States)
  2. College of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093 (China)
Publication Date:
OSTI Identifier:
22266116
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 114; Journal Issue: 23; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; MOLECULAR DYNAMICS METHOD; NATURAL GAS DISTRIBUTION SYSTEMS; PHONONS; POWER TRANSMISSION; QUANTUM MECHANICS; SEMICONDUCTOR MATERIALS; SIMULATION; SPATIAL DISTRIBUTION; SUPERLATTICES; THERMAL CONDUCTION