相关论文: Surface Binding Energies for Amorphous Plagioclase…

We use recently developed efficient versions of the configuration interaction method to perform {\em ab initio} calculations of the spectra of superheavy elements seaborgium (Sg, $Z=106$), bohrium (Bh, $Z=107$), hassium (Hs, $Z=108$) and…

Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Especially for large crystalline unit cells there are many low…

We calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2). We obtain the energies within many-body expansion (MBE) as well as using periodic boundary…

The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…

Isoscalar and isovector particle densities are derived analytically by using the approximation of a sharp edged nucleus within the local energy density approach with the proton-neutron asymmetry and spin-orbit effects. Equations for the…

The ^3He^4He_2 three-atomic system is studied on the basis of a hard-core version of the Faddeev differential equations. The binding energy of the ^3He^4He_2 trimer, scattering phase shifts, and the scattering length of a ^3He atom off a…

This paper uses 3D grain-scale finite element (FE) simulations to appraise the classical scattering theory of plane longitudinal wave propagation in untextured polycrystals with statistically equiaxed grains belonging to the seven crystal…

The spectral energy distribution (SED) of a non-spherical star could differ significantly from the SED of a spherical star with the same average temperature and luminosity. Calculation of the SED of a deformed star is often approximated as…

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…

The phase-change material antimony sulfide (Sb$_2$S$_3$) relies on rapid and reversible phase transitions between crystalline and amorphous states, which are critical for their performance in data storage and photonics applications. In this…

The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although…

Surface stress and surface energy are fundamental quantities which characterize the interface between two materials. Although these quantities are identical for interfaces involving only fluids, the Shuttleworth effect demonstrates that…

The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC alpha-Fe was explored. Ten different low Sigma grain boundaries from the <100> and <110> symmetric tilt grain…

Compact algebraic equations are derived, which connect the binding energy and the asymptotic normalization constant (ANC) of a subthreshold bound state with the effective-range expansion of the corresponding partial wave. These relations…

This work studies scattering-induced elastic wave attenuation and phase velocity variation in 3D untextured cubic polycrystals with statistically equiaxed grains using the theoretical second-order approximation (SOA) and Born approximation…

The kinetics of intrinsic and dopant-enhanced solid phase epitaxy (SPE) are stud- ied in buried amorphous Si (a-Si) layers in which SPE is not retarded by H. As, P, B and Al profiles were formed by multiple energy ion implantation over a…

Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…

The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture invoking spin-selection rules [J. Behler et al., Phys. Rev.…

We use molecular dynamics (MD) to study the kinetics of surface enrichment (SE) in a stable homogeneous mixture (AB), placed in contact with a surface which preferentially attracts A. The SE profiles show a characteristic double-exponential…

We study the effect of Stacking Fault Energy (SFE) on the deformation behaviour of copper and copper-aluminium alloys using Molecular Dynamics (MD) simulation. We find that both yield stress and the magnitude of stress drop at yield…