Related papers: Melting of thin silicon films: a molecular dynamic…
A molecular dynamics simulation of sublimation of silicene and silicon films of different thikness is performed. It is shown that thiner films sublimate at lower temperatures. The sublimation temperature comes to a saturated value of…
Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…
Extensive Monte Carlo simulations are carried out to study thermal stability of an infinite standalone silicon sheet. We used the Tersoff potential that has been used with success for silicon at low temperatures. However, the melting…
In the present study we investigate the phase diagram of silicon within the framework of SNAP machine learning potential model. We show that the melting line of diamond phase of silicon is a linear function of pressure, which is in good…
The low temperature properties of glass are distinct from those of crystals due to the presence of poorly understood low-energy excitations. The tunneling model proposes that these are atoms tunneling between nearby equilibria, forming…
A multiscale studying integrating ab initio quantum mechanics, classical molecular dynamics and two-temperature model, is carried out to study film thickness dependent femtosecond laser spallation and ablation. As an interval of 130.73 nm,…
A Spectral Neighbor Analysis (SNAP) machine learning interatomic potential (MLIP) has been developed for simulations of carbon at extreme pressures (up to 5 TPa) and temperatures (up to 20,000 K). This was achieved using a large database of…
With the advances in miniaturization, understanding and controlling properties of significant technological systems like silicon in nano regime assumes considerable importance. It turns out that small silicon clusters in the size range of…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
The thermo-mechanical properties of silicon make it of significant interest as a possible material for mirror substrates and suspension elements for future long-baseline gravitational wave detectors. The mechanical dissipation in 92um thick…
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…
We show that the thermal stability of thin films of the organic semiconductor diindenoperylene (DIP) can be strongly enhanced by aluminum oxide capping layers. By thermal desorption spectroscopy and in-situ X-ray diffraction we demonstrate…
The terahertz (THz) properties of ZrN thin films grown with CMOS-techniques on industry-standard 300 mm silicon wafers are investigated in order to explore their superconducting behavior. The films have thicknesses ranging from 18 to 48 nm,…
An optimized interatomic potential has been constructed for silicon using a modified Tersoff model. The potential reproduces a wide range of properties of Si and improves over existing potentials with respect to point defect structures and…
Multilayer graphene (MLG) thin films are deposited on silicon oxide substrates by mechanical exfoliation (or 'scotch-tape method') from Kish graphite. The thickness and number of layers are determined from both Atomic Force Microscopy (AFM)…
We report the melting temperature of free-standing silicene by carrying out molecular dynamics (MD) simulation experiments using optimzed Stillinger-Weber (SW) potential by Zhang {\it et al.}. The melting scenario of a free-standing…
The viscoelastic properties of thin polymeric films represent a central issue, especially for nanotechnological applications. In particular, it is highly relevant the dependence of viscoelasticity on the temperature. For polystyrene it is…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
Superconducting resonators used in millimeter-submillimeter astronomy would greatly benefit from deposited dielectrics with a small dielectric loss. We deposited hydrogenated amorphous silicon films using plasma-enhanced chemical vapor…
The results of studies of melting and crystallization processes in Bi-Ge layered film system are presented. These systems were prepared by subsequent condensation of components in vacuum. It has been shown that the melting temperature in…