相关论文: Accurate estimation of interfacial thermal conduct…

Due to the rapid development of micro- and nano-manufacturing and electronic devices, heat transfer at the transition regime between radiation and conduction becomes increasingly important. Recent work has demonstrated the importance of…

To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…

Despite recent progress in the first-principles calculations and measurements of phonon mean-free-paths (MFPs), contribution of low-energy phonons to heat conduction in silicon is still inconclusive, as exemplified by the discrepancies…

Dots are ideal systems to study fundamentals on heat transfer at the nanoscale and promising nanoscale heat-engines and thermal devices. Here, we report on the validation of our theoretical model on the thermal conductance of a metallic dot…

Aiming at developing high thermal conductivity copper/diamond composite, an unconventional approach applying self-assembled monolayer (SAM) prior to the high-temperature sintering of copper/diamond composite was utilized to enhance the…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Many crystals, such as lanthanum zirconate (La2Zr2O7), exhibit a flat temperature dependence of thermal conductivity at elevated temperatures. This phenomenon has recently been attributed to the inter-band phonon tunneling (or diffuson)…

Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…

We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to…

We combine machine learning (ML)-based neuroevolution potentials (NEP) with anharmonic lattice dynamics and the Boltzmann transport equation (ALD-BTE) to achieve a quantitative and mode-resolved description of thermal transport in…

In this study, we employ molecular simulations to investigate the enhancement in thermal conductance at the solid/liquid interface in the presence of a meniscus reported previously (Klochko et al., Phys. Chem. Chem. Phys. 25(4):3298-3308,…

It is textbookly regarded that phonons, i.e., an energy quantum of propagating lattice waves, are the main heat carriers in perfect crystals. As a result, in many crystals, e.g., bulk silicon, the temperature-dependent thermal conductivity…

Heat transfer is a fundamental property of matter. Research spanning decades has attempted to discover materials with exceptional thermal conductivity, yet the upper limit remains unknown. Using deep learning accelerated crystal structure…

We study the thermal conductance across solid-solid interfaces as the composition of an intermediate matching layer is varied. In absence of phonon-phonon interactions, an added layer can make the interfacial conductance increase or…

We study lattice thermal conductivity of isotope diamond superlattices consisting of 12C and 13C diamond layers at various superlattice periods. It is found that the thermal conductivity of a superlattice is significantly deduced from that…

Thermal management materials are of critical importance for engineering miniaturized electronic devices, where theoretical design of such materials demands the evaluation of thermal conductivities which are numerically expensive. In this…

The electron-phonon coupling and the corresponding energy exchange was investigated experimentally and by ab initio theory in non-equilibrium states of the free-electron metal aluminium. The temporal evolution of the atomic mean squared…

Insulating quantum magnets lie at the forefront both of fundamental research into quantum matter and of technological exploitation in the increasingly applied field of spintronics. In this context, the magnetic thermal transport is a…

We investigate the evolution of the cross-plane thermal conductivity $\kappa$ of superlattices (SLs) as interfaces change from perfectly abrupt to totally intermixed, by using non-equilibrium molecular dynamics simulations in combination…

Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…