The effect of finite-temperature and anharmonic lattice dynamics on the thermal conductivity of ZrS2 monolayer: self-consistent phonon calculations

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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Lattice Thermal Conductivity of MgSiO 3 Postperovskite Under the Lowermost Mantle Conditions From Ab Initio Anharmonic Lattice Dynamics

Geophysical Research Letters ◽

10.1029/2019gl085273 ◽

2019 ◽

Vol 46 (22) ◽

pp. 12919-12926 ◽

Cited By ~ 2

Author(s):

Haruhiko Dekura ◽

Taku Tsuchiya

Keyword(s):

Thermal Conductivity ◽

Ab Initio ◽

Lattice Dynamics ◽

Lattice Thermal Conductivity ◽

Anharmonic Lattice ◽

Lowermost Mantle

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Pressure dependence of harmonic and anharmonic lattice dynamics in MgO: A first-principles calculation and implications for lattice thermal conductivity

Physics of The Earth and Planetary Interiors ◽

10.1016/j.pepi.2008.10.003 ◽

2009 ◽

Vol 174 (1-4) ◽

pp. 33-38 ◽

Cited By ~ 27

Author(s):

Xiaoli Tang ◽

Jianjun Dong

Keyword(s):

Thermal Conductivity ◽

Pressure Dependence ◽

First Principles ◽

Lattice Dynamics ◽

Lattice Thermal Conductivity ◽

First Principles Calculation ◽

Anharmonic Lattice

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Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.79.064301 ◽

2009 ◽

Vol 79 (6) ◽

Cited By ~ 213

Author(s):

J. E. Turney ◽

E. S. Landry ◽

A. J. H. McGaughey ◽

C. H. Amon

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lattice Dynamics ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

Phonon Properties

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Argon Thermal Conductivity by Anharmonic Lattice Dynamics Calculations

Heat Transfer: Volume 1 ◽

10.1115/ht2008-56146 ◽

2008 ◽

Author(s):

J. E. Turney ◽

A. J. H. McGaughey ◽

C. H. Amon

Keyword(s):

Thermal Conductivity ◽

Thermal Transport ◽

Lattice Dynamics ◽

Mode Shapes ◽

Face Centered Cubic ◽

Phonon Modes ◽

Anharmonic Lattice ◽

The Face ◽

Face Centered ◽

Dynamics Simulations

Lattice dynamics calculations are used to investigate thermal transport in the face-centered cubic Lennard-Jones (LJ) argon crystal between temperatures of 20 and 80 K. First, quasi-harmonic lattice dynamics calculations are used to find the frequencies and mode shapes of non-interacting phonons [1]. This information is then used as input for anharmonic lattice dynamics calculations. Anharmonic lattice dynamics is a means of computing the frequency shift and lifetime of each phonon mode due to interactions with other phonons [2]. The phonon frequencies, group velocities, and lifetimes, determined with the lattice dynamics methods, are then used to compute the thermal conductivity. The thermal conductivities predicted by the lattice dynamics methods are compared to predictions from molecular dynamics simulations. The two methods are found to agree well at low temperature but diverge at higher temperatures (i.e., near the melting point). The properties of individual phonon modes are used to identify the modes that dominate thermal transport.

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