Related papers: Length dependence of thermal conductivity by appro…
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
Probing detailed spectral dependence of phonon transport properties in bulk materials is critical to improve the function and performance of structures and devices in a diverse spectrum of technologies. Currently, such information can only…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
In a previous paper [Physical Review B \textbf{103}, 035417 (2021)], we showed that the equilibrium molecular dynamics (EMD) method can be used to compute the apparent thermal conductivity of finite systems. It has been shown that the…
Harnessing the power of low-dimensional materials in thermal applications calls for a solid understanding of the anomalous thermal properties of such systems. We analyze thermal conduction in one-dimensional systems by determining the…
Equilibrium molecular dynamics (EMD) simulations through Green-Kubo formula (GKF) have been widely used in the study of thermal conductivity of various materials. However, there exist controversial simulation results which have huge…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…
Non-equilibrium (NE) molecular dynamics (MD), or NEMD, gives a "direct" simulation of thermal conductivity kappa. Heat H(x) is added and subtracted in equal amounts at different places x. After steady state is achieved, the temperature T(x)…
Separating electron and phonon thermal conductivity components is imperative for understanding the principle thermal transport mechanisms in metals and highly desirable in many applications. In this work, we predict the mode-dependent…
In aluminium electrolysis cells, a ledge of frozen electrolyte is formed, attached to the sides of the cell. The control of the side ledge thickness is essential in ensuring a reasonable lifetime for the cells. Numerical modelling of the…
We present a systematic ab-initio study of the length dependence of the thermopower in molecular junctions. The systems under consideration are small saturated and conjugated molecular chains of varying length attached to gold electrodes…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
It can be seen by Dynamic Electrical Analysis that the electrical properties of polyetherimide at temperatures above the glass transition are strongly influenced by space charge. We have studied space charge relaxation in two commercial…
In this study we used nonequilibrium simulation method to investigate the temperature dependent divergence of thermal conductivity in one dimensional momentum conserving system with asymmetric double well nearest-neighbor interaction…
Effects of collective modes on thermoelectric properties of a charge density system is studied. We derive the temperature dependence of thermoelectric power and thermal conductivity by applying the linear response theory to Fr\"ohlich…
The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature.…
From nano-scale heat transfer point of view, currently one of the most interesting and challenging tasks is to quantitatively analyzing phonon mode specific transport properties in solid materials, which plays vital role in many emerging…
Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic…
Nanoscale hot spots forming tens of nanometers beneath the gate in advanced FinFET and HEMT devices drive heat transport into a non-Fourier regime, challenging conventional (Fourier-based) finite-element (FEM) analyses and complicating…