Related papers: Accurate estimation of interfacial thermal conduct…
Thermal and charge transport in the diffusive normal metal(DN) / insulator / $s$-, $d$- and p-wave superconductor junctions are studied for various situations, where we have used the Usadel equation with Nazarov's generalized boundary…
The highly anisotropic thermal conductivity in layered materials is crucial for a broad range of applications such as thermal management of electronic devices, thermal insulation, and thermoelectrics. Understanding of anisotropic thermal…
Electron-phonon interaction has been well known to create major resistance to electron transport in metals and semiconductors, whereas less studies were directed to its effect on the phonon transport, especially in semiconductors. We…
We study heat dissipation from a (10,10) CNT to a SiO2 substrate using equilibrium and non-equilibrium classical molecular dynamics. The CNT-substrate thermal boundary conductance (TBC) is computed both from the relaxation time of the…
SiC is a robust semiconductor material considered ideal for high-power application due to its material stability and large bulk thermal conductivity defined by the very fast phonons. In this paper, however, we show that both…
Understanding thermal transport in layered transition metal dichalcogenide (TMD) crystals is crucial for a myriad of applications exploiting these materials. Despite significant efforts, several basic thermal transport properties of TMDs…
Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
Ga$_2$O$_3$/SiC heterointegration is attractive for ultra-wide-bandgap power electronics, but interfacial thermal boundary conductance (TBC) remains a major heat-removal bottleneck. Direct experimental access to intrinsic atomistic…
Controlling heat flow by phononic nanodevices has received significant attention recently because of its fundamental and practical implications. Elementary phononic devices such as thermal rectifiers, transistors, and logic gates are…
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…
Heat transfer in layered metal-dielectric structures is considered theoretically based on an analytical solution of the Boltzmann transfer equation for the phonon distribution function. Taking into account the size effect, the problem of…
Understanding the thermal properties of two-dimensional (2D) materials and devices is essential for thermal management of 2D applications. Here we perform molecular dynamics simulations to evaluate both the specific heat of $MoS_{2}$ as…
Thermal and mechanical properties of two-dimensional nanomaterials are commonly studied by calculating force constants using the density functional theory (DFT) and classical molecular dynamics (MD) simulations. Although DFT simulations…
We use extensive molecular dynamics simulations to calculate thermal conductivity and thermal diffusivity in two common molten salts, LiF and KCl. Our analysis includes the total thermal conductivity and intrinsic conductivity involving…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
We investigate the pressure-induced metal-insulator transition from diamond to beta-tin in bulk Silicon, using quantum Monte Carlo (QMC) and density functional theory (DFT) approaches. We show that it is possible to efficiently describe…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
Ti-N material system have range of compounds with different stoichiometry like Ti2N, Ti3N2, Ti6N5, Ti4N3 alongwith Ti , TiN and solid solutions of N in Ti with a maximum of 23% solubility. In this work, we develop an interatomic potential…
We extend concepts from microwave engineering to thermal interfaces and explore the principles of impedance matching in 1D. The extension is based on the generalization of acoustic impedance to non linear dispersions using the contact…