First|principles calculations of lattice dynamics and thermal ...

Study on lattice dynamics and thermal conductivity of fluorite AF2 (A ...

In this work, we use first-principles calculations, combined with self-consistent phonon theory, compressive sensing lattice dynamics and the Boltzmann ...

Lattice dynamics and thermal properties of SrHfO>3> by first ...

First-principles lattice dynamics calculations are systematically made on four polymorphs of SrHfO3. The hierarchy of the total energy at the ground state ...

Thermal Transport by First-Principles Anharmonic Lattice Dynamics...

Predictive methodologies for calculating lattice thermal transport and related properties have been recently developed and benchmarked ...

Thermal Transport by First-Principles Anharmonic Lattice Dynamics ...

Predictive methodologies for calculating lattice thermal transport and related properties have been recently developed and benchmarked successfully against ...

Lattice Thermal Conductivity of MgSiO 3 Perovskite from First ...

We investigate lattice thermal conductivity κ of MgSiO 3 perovskite (pv) by ab initio lattice dynamics calculations combined with exact solution of linearized ...

Lattice dynamics and thermal conductivity of lithium fluoride via first ...

Abstract. The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution ...

Lattice Dynamics and Thermodynamics of Molybdenum from First ...

We calculated the phase transition, elastic constants, full phonon dispersion curves, and thermal properties of molybdenum (Mo) for a wide ...

Anisotropic intrinsic lattice thermal conductivity of borophane from ...

In this paper, using first-principles calculations we investigate the lattice dynamics and thermal transport properties of borophane.

First-principles phonon calculations for lattice dynamics, thermal ...

This study presents the first-principles phonon calculations to understand the experimental thermal expansion ( ) and lattice thermal conductivity of CoSi ...

Lattice Anharmonicity and Thermal Conductivity from Compressive ...

First-principles prediction of lattice thermal conductivity κ(L) of strongly anharmonic crystals is a long-standing challenge in solid-state physics.

Lattice dynamics and thermodynamics of molybdenum from first ...

We calculated the phase transition, elastic constants, full phonon dispersion curves, and thermal properties of molybdenum (Mo) for a wide range of pressures

First-principles calculation of lattice thermal conductivity

The estimated IFCs are then employed to calculate the lattice thermal conductivity either by conducting a (non-equilibrium) molecular dynamics simulation or by ...

First-principles phonon calculations for lattice dynamics, thermal ...

... ac61af. First-principles phonon calculations for lattice dynamics, thermal expansion and lattice thermal conductivity of CoSi in the high.

"First-principles calculations of the lattice thermal conductivity of t" by ...

Thermal conductivity depends strongly on pressure, explaining the dynamical stability of super-plumes. The dependence on temperature and ...

Thermal Transport by First-Principles Anharmonic Lattice Dynamics

Furthermore, this chapter will provide an overview of applications and methods for calculations of thermal conductivities beyond perfect infinite crystals ( ...

First-principles calculation of the lattice thermal conductivities of α-, β ...

... lattice dynamics, within the single-mode relaxation-time approximation of the linearized phonon Boltzmann transport equation. At a temperature ...

First principles calculation of lattice thermal conductivity of metals ...

eigenvectors are obtained from lattice dynamics calculations that require second-order IFCs. In this work, the second- order IFCs are ...

First-Principles Study on Lattice Dynamics and Thermal Conductivity ...

The calculated lattice thermal conductivity shows a typical temperature dependence and moderate magnitude. From the calculated thermal conductivity spectrum and ...

First-principles calculations of the lattice thermal conductivity of the ...

Thermal conductivity depends strongly on pressure, explaining the dynamical stability of super-plumes. The dependence on temperature and ...

A Study on Phonon-Mediated Thermal Transport and Lattice ...

This work also reviews and presents the coupling model of first-principles molecular dynamic (FPMD) approach that can extract anharmonic force constants ...