publication . Preprint . Article . 2013

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

Pengfei Ji; Yuwen Zhang; Mo Yang;
Open Access English
  • Published: 21 Dec 2013
The structural, dynamic, and vibrational properties during the 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 fo...
arXiv: Condensed Matter::Materials Science
free text keywords: Physics - Computational Physics, Condensed Matter - Materials Science, General Physics and Astronomy, Thermal energy, business.industry, business, Phonon, Superlattice, Physics, Ab initio, Condensed matter physics, Ab initio quantum chemistry methods, Thermal conduction, Heat transfer, Molecular dynamics
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