相关论文: Accurate estimation of interfacial thermal conduct…
Understanding the mechanism of interfacial thermal transport is crucial for thermal management of electronics. Recent experiments have shown the strong impact of interfacial roughness on inelastic phonon scattering and interfacial thermal…
With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that…
Metal-semiconductor interfaces play a central role in micro and nano-electronic devices as heat dissipation or temperature drop across these interfaces can significantly affect device performance. Prediction of accurate thermal boundary…
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
We have investigated the effect of interlayer twist angle on lattice thermal conductivity (LTC) and band gap renormalization in boron nitride and carbon Moir\'e diamanes. Moment tensor potentials were used for calculating energies and…
We theoretically investigate the thermal boundary conductance across metal-nonmetal interfaces in the presence of the electron-phonon coupling not only in metal but also at interface. The thermal energy can be transferred from metal to…
We proposed a new way, adding intertube atoms, to enhance interfacial thermal conductance (ITC) between SiC-carbon nanotube (CNT) array structure. Non-equilibrium molecular dynamics method was used to study the ITC. The results show that…
We report the first ever accurate theoretical prediction of thermal conductance of any material interface. Thermal interfacial conductance of aluminum (Al)-sapphire ({\alpha}-Al2O3) interface along crystal directions (111) Al || (0001)…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
Low thermal conductance of metal contacts is one of the main challenges in thermal management of nanoscale devices of graphene and other 2D materials. Previous attempts to search for metal contacts with high thermal conductance yielded…
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
The development of electronic devices, especially those that involve heterogeneous integration of materials, has led to increased challenges in addressing their thermal operational-temperature demands. The heat flow in these systems is…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
GaN/AlN interfaces are essential in advanced high-power and high-frequency electronic devices, where effective thermal management is crucial for optimal performance and reliability. This work investigates the thermal boundary conductance…
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$^3$,…