Related papers: Quantum-corrected thickness-dependent thermal cond…

The development of large-scale quantum systems increasingly relies on the close integration of heterogeneous components such as qubits, control electronics, and readout circuits, making thermal management at cryogenic temperatures a central…

Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…

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…

Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…

Nanoparticles (NPs) formed in nonthermal plasmas (NTPs) can have unique properties and applications. However, modeling their growth in these environments presents significant challenges due to the non-equilibrium nature of NTPs, making them…

Current understanding of thermal rectification asserts that the rectification ratio (R), which measures the relative heat flux between two ends of a nanostructure, is determined by its geometric asymmetry. The higher the asymmetry, the…

The ability to engineer the thermal conductivity of materials allows us to control the flow of heat and derive novel functionalities such as thermal rectification, thermal switching, and thermal cloaking. While this could be achieved by…

We present a model which deepens into the role that normal scattering has on the thermal conductivity in semiconductor bulk, micro and nanoscale samples. Thermal conductivity as a function of the temperature undergoes a smooth transition…

The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even with density functional theory due to the…

V$_3$Si thin films are known to be superconducting with transition temperatures up to 15 K, depending on the annealing temperature and the properties of the substrate underneath. Here we investigate the film structural properties with the…

Non-equilibrium molecular dynamics (NEMD) simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions to study the thermal energy transport across the junctions. Thermal conductance of the Au-SAM interfaces was calculated.…

In a high mobility two-dimensional electron system in Si, near the critical density, $n_c=0.32\times10^{11}$cm$^{-2}$, of the apparent metal-to-insulator transition, the conductivity displays a linear temperature ($T$) dependence around the…

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…

Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…

As the size of transistors shrinks and power density increases, thermal simulation has become an indispensable part of the device design procedure. However, existing works for advanced technology transistors use simplified empirical models…

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…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

Amorphous silica (a-SiO2) exhibits unique thermo-mechanical behaviors that set it apart from other glasses. However, there is still limited understanding of how this mechanical behavior is related to the atomic structure and to the…

Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…

The thermal transport in partially trenched silicon nitride membranes has been studied in the temperature range from 0.3 to 0.6 K, with the transition edge sensor (TES), the sole source of membrane heating. The test configuration consisted…