Related papers: Screened empirical bond-order potentials for Si-C
Alpha elastic scattering of p-nuclei were studied for calculating optical potentials. Choice of the $\alpha$-optical potentials are important to measure the reaction rates of p-process. $^{106}$Cd$(\alpha,\alpha)^{106}$Cd and…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
Assembly of spherical colloidal particles into extended structures, including linear strings, in the absence of directional interparticle bonding interactions or external perturbation could facilitate the design of new functional materials.…
We study the proximity effect in good contacts between normal metals and high Tc (d-wave) superconductors. We present theoretical results for the spatially dependent order parameter and local density of states, including effects of impurity…
Silicon oxycarbides show outstanding versatility due to their highly tunable composition and microstructure. Consequently, a key challenge is a thorough knowledge of structure-property relations in the system. In this work, we fit an atomic…
We present a study of the structural properties of the crystalline phases for a planar bilayer of particles interacting via repulsive Yukawa potentials in the weak screening region. The study is done with Monte Carlo computations and the…
The screened Coulomb potential plays a crucial role in the binding energies of excitons in a thin dielectric slab. The asymptotic behavior of this potential is studied when the thickness of the slab is very small as compared to the exciton…
The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi…
Particle based methods such as the Discrete Element Method and the Lattice Spring Method may be used for describing the behaviour of isotropic linear elastic materials. However, the common bond models employed to describe the interaction…
Using density functional theory (DFT) and density functional perturbation theory (DFPT), the band structure, phonon dispersion and electron phonon coupling matrix were calculated for silicon (Si), diamond and cubic boron nitride (cBN). From…
Silicon Dangling Bonds have established themselves as a promising competitor in the field of beyond-CMOS technologies. Their integration density and potential for energy dissipation advantages of several orders of magnitude over…
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonplace to truncate these potentials for computational…
We propose a two-body spherically symmetric (isotropic) potential such that particles interacting by the potential self assemble into linear semiflexible polymeric chains without branching. By suitable control of the potential parameters we…
The critical properties of short-range Ising spin-glass models, defined on a diamond hierarchical lattice of graph fractal dimension $d_{f}=2.58$, 3, and 4, and scaling factor 2 are studied via a method based on the Migdal-Kadanoff…
In this paper we present the results of a systematic numerical analysis of the channeling properties of electrons and positrons in oriented straight and periodically bent diamond(110) crystals. We analyse dependence of the intensity of the…
In this work We report on the extensive characterization of amorphous silicon carbide (a-SiC) coatings prepared by physical deposition methods. We compare the results obtained on two different sputtering systems (a standard RF magnetron…
In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…
Motivated by recent experimental evidence of charge order in the pseudogap phase of cuprates, we perform a variational analysis of charge-neutral, spin-singlet ordering in metals on the square lattice, using a wavefunction with double…
Recently, a method has been proposed to obtain accurate predictions for low-temperature properties of lattice spin glasses that is practical even above the upper critical dimension, $d_c=6$. This method is based on the observation that…