相关论文: Lattice thermal conductivity decomposition: Peierl…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
We re-derive the expression for the heat current for a classical system subject to periodic boundary conditions and show that it can be written as a sum of two terms. The first term is a time derivative of the first moment of the system…
Thermal conductivity is a fundamental material property that plays a crucial role in understanding the dynamics and evolution of planetary interiors. Despite its importance, the thermal conductivity of seifertite and pyrite-type SiO$_2$…
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical…
In equilibrium molecular dynamics, Einstein relation can be used to calculate the thermal conductivity. This method is equivalent to Green-Kubo relation and it does not require a derivation of an analytical form for the heat current.…
The value measured in the amorphous structure with the same chemical composition is often considered as a lower bound for the thermal conductivity of any material: the heat carriers are strongly scattered by disorder, and their lifetimes…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly…
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the non-radiative thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics…
Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…
Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…
We use a magnetothermal resistance method to measure lattice thermal conductivity of pure single crystal metals over a wide range of temperatures. Large transverse magnetic fields are applied to suppress electronic thermal conduction. The…
The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…
We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…
Given the unique optical properties of LiF, it is often used as an observation window in high-temperature and pressure experiments; and, hence, estimates of its transmission properties are necessary to interpret observations. Since direct…
The Peierls equation is considered for the Fermi-Pasta-Ulam $\beta$ lattice. Explicit form of the linearized collision operator is obtained. Using this form the decay rate of the normal mode energy as a function of wave vector $k$ is…
Thermal conductivity of a model glass-forming system in the liquid and glass states is studied using extensive numerical simulations. We show that near the glass transition temperture, where the structural relaxation time becomes very long,…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
Lattice thermal conductivities of two SiO$_2$ polymorphs, i.e., $\alpha$-quartz (low) and $\alpha$-cristobalite (low), were studied using first-principles anharmonic phonon calculation and linearized phonon Boltzmann transport equation.…
Recent progress in understanding thermal transport in complex crystals has highlighted the prominent role of heat conduction mediated by interband tunneling processes, which emerge between overlapping phonon bands (i.e. with energy…