Rationalizing phonon dispersion for lattice thermal conductivity of solids

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

One of the most accurate approaches for calculating lattice thermal conductivity, κ‘, is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path: high computational costs and lack of automation in the frameworks using this methodolo...

Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids

Recently, first principle-based predictions of lattice thermal conductivity κ from perturbation theory have achieved significant success. However, it only includes three-phonon scattering due to the assumption that fourphonon and higher-order processes are generally unimportant. Also, directly evaluating the scattering rates of fourphonon and higher-order processes has been a long-standing chal...

Phonon Scattering and Velocity Considerations in the Minimum Phonon Thermal Conductivity of Layered Solids above the Plateau

Giant Phonon Anharmonicity and Anomalous Pressure Dependence of Lattice Thermal Conductivity in Y2Si2O7 silicate

Modification of lattice thermal conductivity (κL) of a solid by means of hydrostatic pressure (P) has been a crucially interesting approach that targets a broad range of advanced materials from thermoelectrics and thermal insulators to minerals in mantle. Although it is well documented knowledge that thermal conductivity of bulk materials normally increase upon hydrostatic pressure, such positi...

Reduction of lattice thermal conductivity in one-dimensional quantum-dot superlattices due to phonon filtering

One dimensional quantum-dot superlattices (1D-QDSLs) consisting of acoustically mismatched materials are demonstrated theoretically to possess sub-1 W m−1 K−1 thermal conductivity in the 50–400 K range of temperatures. We consider coherent Si/Ge 1D-QDSLs, as well as model Si/plastic, Si/SiO2 and Si/SiC 1D-QDSLs. The phonon energy spectra and group velocities are obtained in the framework of the...