Related papers: The GaAs Equilibrium Crystal Shape from First-Prin…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
The contribution of the smectic-nematic interface to the surface energy of a nematic liquid crystal sample is analyzed. By means of a simple model it is shown that the surface energy depends on the thickness of the region over which the…
On the basis of the Extensive Air Shower data observed by the GAMMA experiment the energy spectra and elemental composition of the primary cosmic rays have been derived in the 1-100 PeV energy range. Reconstruction of the primary energy…
SiC$_2$ is a fascinating molecule due to its unusual bonding and astrophysical importance. In this work, we report the first global potential energy surface (PES) for ground-state SiC$_2$ using the…
Normal incidence ion irradiation at elevated temperatures, when amorphization is prevented, induces novel nanoscale patterns of crystalline structures on elemental semiconductors by a reverse epitaxial growth mechanism: on Ge surfaces…
Glass is an under-cooled liquid that very slowly relaxes towards the equilibrium crystalline state. Its energy balance is ill understood, since it is widely believed that the glassy state cannot be described thermodynamically. However, the…
Using two different full-potential ab-initio techniques we introduce a simple, universal rule based on the number of broken first-neighbor bonds to determine the surface energies of the three noble metals Cu, Ag and Au. When a bond is…
Nonequilibrium dynamics at interfaces is generally driven by a chemical potential. Here we demonstrate a generic technique to derive the basic equations of motion, boundary conditions and the chemical potential in a consistent way from…
Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for…
In this paper the motion of two-phase, incompressible, viscous fluids with surface tension is investigated. Three cases are considered: (1) the case of heat-conducting fluids, (2) the case of isothermal fluids, and (3) the case of Stokes…
The goal of this presentation is in paying attention to the 1D cylindrical version of the Grad-Shafranov (GS) equation. In our opinion, this approach is more rich than classical self-similar ones, and more suitable for astrophysical jets we…
We obtain new expressions for the Casimir energy between plates that are mimicked by the most general possible boundary conditions allowed by the principles of quantum field theory. This result enables to provide the quantum vacuum energy…
We investigate the equilibrium of a fluid in contact with a solid boundary through a density-functional theory. Depending on the conditions, the fluid can be in one phase, gas or liquid, or two phases, while the wall induces an external…
We review the inherent structure thermodynamical formalism and the formulation of an equation of state for liquids in equilibrium based on the (volume) derivatives of the statistical properties of the potential energy surface. We also show…
As-rich GaAs (001) surfaces are successfully observed during As4-irradition by a system in which scanning tunneling microscopy (STM) and molecular beam epitaxy can be performed simultaneously. With a substrate temperature of 440 C and an…
The surface is known to intercept energy from bombarding particles. This energy then spreads over the surface. Before now, it has always been said that the distribution of this energy landing on the surface is always Gaussian. However, in…
We present results for the equilibrium statistics and dynamic evolution of moderately large ($n = {\mathcal{O}}(10^2 - 10^3)$) numbers of interacting point vortices on the unit sphere under the constraint of zero mean angular momentum. We…
We compute the absorption efficiency (Qabs) of forsterite using the discrete dipole approximation (DDA) in order to identify and describe what characteristics of crystal grain shape and size are important to the shape, peak location, and…
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…
The design of corrosion-resistant high entropy alloys (CR-HEAs) is challenging due to the alloys' virtually astrological composition space. To facilitate this, efficient and reliable high-throughput exploratory approaches are needed. Toward…