Related papers: Simulation of crack propagation in alumina with ab…
We demonstrate electrical tunnel spin injection from a ferromagnet to graphene through a high-quality Al2O3 grown by atomic layer deposition (ALD). The graphene surface is functionalized with a self-assembled monolayer of 3,4,9,10-perylene…
Aluminum nanostructures have recently been at the focus of numerous studies due to their properties including oxidation stability and surface plasmon resonances covering the ultraviolet and visible spectral windows. In this article, we…
Using ab initio methods, we examine the the charge distribution at the interface of alpha-alumina-supported Pt films, and we consider the influence of this interface on CO adsorption. We demonstrate that a combination of electrostatic…
Stainless steel particles (60 $\mu$m in mean diameter) cladded with an alumina shell (2 $\mu$m thick and manufactured by mechanofusion) were sprayed with an Ar-H2 (53-7 slm) d.c. plasma jet (I = 500 A, P = 28 kW, \rho_th = 56 %). Two main…
We present a new polarizable force field for aqueous ions (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+ and Cl-) derived from condensed phase ab-initio calculations. We use Maximally Localized Wannier Functions together with a generalized force…
We study the two-alpha-particle (alpha-alpha) system in an Effective Field Theory (EFT) for halo-like systems. We propose a power counting that incorporates the subtle interplay of strong and electromagnetic forces leading to a narrow…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
An analytical form has been derived using Ostrogradski's integration method for the interaction between two thin rods of finite lengths in arbitrary relative configurations in a 3-dimensional space, each treated as a line of material points…
Features of the angular distributions of accelerated atomic projectiles at grazing angles of incidence on the crystal surface are studied by using the computer simulation. The interaction between the projectiles and the crystal-lattice…
Aluminum oxide nanoparticles are increasingly sought in numerous technological applications. However, as the nanoparticles grow during the synthesis, two phase transitions occur. At the nanoscale, numerical simulation of the stability of…
We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is…
Radioactive decay of nuclei via emission of $\alpha$ particles has been studied theoretically in the framework of a superasymmetric fission model using the double folding (DF) procedure for obtaining the $\alpha$-nucleus interaction…
The electronic and optical parameters of {\gamma}-Al2O3 and {\theta}-Al2O3 have been studied by using the first principle within the framework of density function theory (DFT). The computational approach is based on full-potential…
Vacancy-mediated diffusion of an Al atom in pure Mg matrix is studied using the atomistic, on-lattice self-learning kinetic Monte Carlo (SLKMC) method. Activation barriers for vacancy-Mg and vacancy-Al atom exchange processes are calculated…
Collective scattering of spatially coherent radiation by separated point emitters induces inter-particle forces. For particles close to nano-photonic structures as, for example, nano-fibers, hollow core fibers or photonic waveguides, this…
We treat low-energy $^3$He-$\alpha$ elastic scattering in an Effective Field Theory (EFT) that exploits the separation of scales in this reaction. We compute the amplitude up to Next-to-Next-to-Leading Order (NNLO), developing a hierarchy…
In this study structural and mechanical properties of a 1 um thick Al2O3 coating, deposited on 316L stainless steel by Pulsed Laser Deposition (PLD), subjected to high energy ion irradiation were assessed. Mechanical properties of pristine…
Diffraction patterns produced by grazing scattering of fast atoms from insulator surfaces are used to examine the atom-surface interaction. The method is applied to He atoms colliding with a LiF(001) surface along axial crystallographic…
In this paper we give an application of Dalgarno-Lewis method, the latter not usually taught in quantum mechanics courses. This is very unfortunate since this method allows to bypass the sum over states appearing in the usual perturbation…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…