Related papers: Long-term stability of Cu surface nanotips
Reduced dimensionality leads to emergent phenomena in quantum materials and there is a need for accelerated materials discovery of nanoscale quantum materials in reduced dimensions. Thermomechanical nanomolding is a rapid synthesis method…
Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…
This article reviews the basic computational techniques for carrying out multi-scale simulations using statistical methods, with the focus on simulations of epitaxial growth. First, the statistical-physics background behind Monte Carlo…
The carbon rich phase diagrams of nickel-carbon nanoparticles, relevant to catalysis and catalytic chemical vapor deposition synthesis of carbon nanotubes, are calculated for system sizes up to about 3 nanometers (807 Ni atoms). A tight…
Copper nanoparticles have been grown in silica matrix by annealing of the sol-gel prepared porous matrix impregnated with the copper nitrate. The annealing has been performed in air, successively in air and hydrogen, and in hydrogen. Cu…
Hyperpolarized nanoparticles (NPs) offer high polarization levels with room temperature relaxation times exceeding half an hour. In this work, we demonstrate that the achievable hyperpolarization enhancement and relaxation (decay) time at…
At the nanoscale, materials exhibit unique properties that differ greatly from those of the bulk state. In the case of Ag$_x$Pt$_{1-x}$ nanoalloys, we aimed to study the solid-liquid transition of nanoparticles of different sizes and…
Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found…
Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…
The Fe-Cu system has attracted much attention over the last several decades due to its technological importance as a model alloy for Cu steels. In spite of these efforts several aspects of its phase diagram remain unexplained. Here we use…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
We consider thin fluid films placed on thermally conductive substrates and exposed to time-dependent spatially uniform heat source. The evolution of the films is considered within the long-wave framework in the regime such that both…
Electron current layers, which form in various natural and laboratory plasmas, are susceptible to multiple instabilities, with tearing being a prominent instability driven by current gradients. Tearing is considered a potential mechanism…
We have performed finite temperature quantum Monte Carlo simulations on the t-Jz model on the square lattice. An on-site potential, representing the effect of external mechanisms, is used to stabilize a state of straight site-centered…
The surface orientation can have profound effects on the atomic-scale processes of crystal growth, and is essential to such technologies as GaN-based light-emitting diodes and high-power electronics. We investigate the dependence of…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
The high temperature surface properties of alkali halide crystals are very unusual. Through molecular dynamics simulations based on Tosi-Fumi potentials, we predict that crystalline NaCl(100) should remain stable without any precursor…
We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures…
It is experimentally observed and theoretically proved that the distance between topmost layers of a metal surface has a contraction. However, well-known potentials such as Lennard-Jones and Morse potentials lead to an expansion of the…