相关论文: Thermal conductivity of seifertite and pyrite-type…

We report lattice thermal conductivities of MgO and MgSiO3 in the perovskite and post-perovskite structures at conditions of the Earth's lower mantle, obtained from equilibrium molecular dynamics simulations. Using an advanced ionic…

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.…

The Green-Kubo lattice thermal conductivity computed using the full classical heat current of a crystalline solid is compared with results obtained from the quadratic component of the heat current and from the commonly used Peierls heat…

We present a non-invasive technique for measuring the thermal conductivity of fragile and sensitive materials. In the context of planet formation research, the investigation of the thermal conductivity of porous dust aggregates provide…

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…

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 ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…

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…

We report on the thermal and electrical conductivities of two liquid silicon-oxygen-iron mixtures (Fe$_{0.82}$Si$_{0.10}$O$_{0.08}$ and Fe$_{0.79}$Si$_{0.08}$O$_{0.13}$), representative of the composition of the Earth's outer core at the…

The thermal conductivity of porous jennite, as the major component of cement paste, and its porosity and temperature dependences are simulated by molecular dynamics methods using ClayFF force field. The porous jennite models with different…

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…

Silica (SiO2) is fundamental to both industrial technology and planetary science, yet the phase relations of its high-pressure polymorphs remain poorly constrained. Here, we develop two machine learning potentials (MLPs) for SiO2 that…

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,…

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…

Crystals and glasses differ by the amplitude and the temperature dependence of their thermal conductivity. However, there are crystals known to display glass-like thermal conductivity. Here, we show that EuTiO$_3$, a quantum paraelectric…

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…

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…

We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…

Thermal conductivity is a fundamental material property that plays an essential role in technology, but its accurate evaluation presents a challenge for theory. In this work, we demonstrate the application of $E(3)$-equivariant neutral…

With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity…