相关论文: Thermal conductivity of porous jennite by molecula…
The effect of moisture and porosity on thermal conductivity of tobermorite 14 \AA~as the major component of cement paste is studied by using molecular dynamics simulation with ClayFF potential. The calculated results show that the thermal…
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…
This study investigates the effect of formulation, density and water content on the thermal conductivity of hemp concretes. The investigations are based on experimental measurements and on self-consistent scheme modelling. The thermal…
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$_2$…
We investigate the thermal conductivity of plumbene using molecular dynamics simulations, overcoming existing limitations by optimizing the parameters of Tersoff and Stillinger-Weber potentials via artificial neural networks. Our findings…
PbTe is a leading thermoelectric material at intermediate temperatures, largely thanks to its low lattice thermal conductivity. However, its efficiency is too low to compete with other forms of power generation. This efficiency can be…
$\mathit{Context.}$ The thermal conductivity of highly porous dust aggregates is a key parameter for many subjects in planetary science; however, it is not yet fully understood. $\mathit{Aims.}$ In this study, we investigate the thermal…
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 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$^3$,…
Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92…
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…
Thermal conductivity of compacted bentonite is one of the most important properties in the design of high-level radioactive waste repositories where this material is proposed for use as a buffer. In the work described here, a thermal probe…
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…
PMMA and Poly carbonate (PC) are wonderful low cost materials which can be easily tailored and shaped. However they have poor mechanical, thermal and electrical properties which are required to be enhanced in several applications where…
Rubble piles are a common feature of solar system bodies. They are composed of monolithic elements of ice or rock bound by gravity. Voids occupy a significant fraction of the volume of a rubble pile. They can exist up to pressure $P\approx…
Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…
Among all the properties required for the design of the next generation of PCM (density, heat capacity, thermal expansion, latent energy, volume change upon melting, corrosion rate, etc.) the thermal transport properties are by far the…
Thermal conduction was explored and discussed through a combined theoretical and simulation approach in this work. The thermal conductivity k of polycrystalline graphene was calculated by molecular dynamics simulations based on a hexagonal…
The data of different authors on the thermal conductivity of wustite Fe1-xO, magnetite F3O4, hematite Fe2O3 and pure iron are systematized. The generalized values are described by piecewise smooth functions containing as varying parameters…
A three-dimensional model of a partially melted powder bed with particles stochastically distributed in size and space coordinates has been developed. Numerical simulation of temperature distributions in stainless steel AISI 316L and…