Quantum corrections can be used to map the thermal conductivity predicted in a classical framework [e.g., a molecular dynamics (MD) simulation] to a corresponding value in a quantum system. This procedure is accomplished by equating the total energies and energy fluxes of the classical and quantum systems. The validity of these corrections is questionable because they are introduced in an ad hoc manner and are not derived from first principles. In this work, the validity of these quantum corrections is examined by comparing the thermal conductivity of Stillinger-Weber silicon calculated using a full quantum mechanical treatment to a quantum-corrected value predicted from a classical framework between temperatures of 10 K and 1000 K. The quantum and classical predictions are obtained using anharmonic lattice dynamics calculations. We find discrepancies between the quantum-corrected predictions and the quantum predictions obtained directly. We investigate the causes of these discrepancies and from our findings, conclude that quantum thermal conductivities cannot be predicted by applying simple corrections to the values obtained from a purely classical framework.
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ASME 2009 Heat Transfer Summer Conference collocated with the InterPACK09 and 3rd Energy Sustainability Conferences
July 19–23, 2009
San Francisco, California, USA
Conference Sponsors:
- Heat Transfer Division
ISBN:
978-0-7918-4357-4
PROCEEDINGS PAPER
Critically Assessing the Application of Quantum Corrections to Classical Thermal Conductivity Predictions Available to Purchase
J. E. Turney,
J. E. Turney
Carnegie Mellon University, Pittsburgh, PA
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A. J. H. McGaughey,
A. J. H. McGaughey
Carnegie Mellon University, Pittsburgh, PA
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C. H. Amon
C. H. Amon
Carnegie Mellon University, Pittsburgh, PA; University of Toronto, Toronto, ON, Canada
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J. E. Turney
Carnegie Mellon University, Pittsburgh, PA
A. J. H. McGaughey
Carnegie Mellon University, Pittsburgh, PA
C. H. Amon
Carnegie Mellon University, Pittsburgh, PA; University of Toronto, Toronto, ON, Canada
Paper No:
HT2009-88129, pp. 139-143; 5 pages
Published Online:
March 12, 2010
Citation
Turney, JE, McGaughey, AJH, & Amon, CH. "Critically Assessing the Application of Quantum Corrections to Classical Thermal Conductivity Predictions." Proceedings of the ASME 2009 Heat Transfer Summer Conference collocated with the InterPACK09 and 3rd Energy Sustainability Conferences. Volume 2: Theory and Fundamental Research; Aerospace Heat Transfer; Gas Turbine Heat Transfer; Computational Heat Transfer. San Francisco, California, USA. July 19–23, 2009. pp. 139-143. ASME. https://doi.org/10.1115/HT2009-88129
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