Anharmonic lattice dynamics of solid potassium

1977 ◽  
Vol 16 (8) ◽  
pp. 3476-3483 ◽  
Author(s):  
H. R. Glyde ◽  
J. P. Hansen ◽  
M. L. Klein
Keyword(s):  
Lattice Dynamics ◽  
Anharmonic Lattice

scholarly journals Origin of anomalous anharmonic lattice dynamics of lead telluride

2014 ◽  
Vol 7 (4) ◽  
pp. 041801 ◽  
Author(s):  
Takuma Shiga ◽  
Takuru Murakami ◽  
Takuma Hori ◽  
Olivier Delaire ◽  
Junichiro Shiomi
Keyword(s):  
Lattice Dynamics ◽  
Lead Telluride ◽  
Anharmonic Lattice

Critically Assessing the Application of Quantum Corrections to Classical Thermal Conductivity Predictions

2009 ◽  
Author(s):  
J. E. Turney ◽  
A. J. H. McGaughey ◽  
C. H. Amon
Keyword(s):  
Thermal Conductivity ◽  
Lattice Dynamics ◽  
Md Simulation ◽  
Ad Hoc ◽  
Quantum Systems ◽  
Quantum Corrections ◽  
Quantum Mechanical Treatment ◽  
Anharmonic Lattice ◽  
Total Energies ◽  
Full Quantum

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.

Anharmonic Lattice Dynamics in Germanium Measured with Ultrafast X-Ray Diffraction

2000 ◽  
Vol 85 (3) ◽  
pp. 586-589 ◽  
Author(s):  
A. Cavalleri ◽  
C. W. Siders ◽  
F. L. H. Brown ◽  
D. M. Leitner ◽  
C. Tóth ◽  
...  
Keyword(s):  
Lattice Dynamics ◽  
X Ray Diffraction ◽  
X Ray ◽  
Anharmonic Lattice
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