Related papers: Effective Medium Tight-Binding Theory
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…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…
We simulate the central reactions of nearly symmetric, and asymmetric systems, for the energies at which the maximum production of IMFs occurs (E$_{c.m.}^{peak}$).This study is carried out by using hard EOS along with cugnon cross section…
The micromixing time of impinging thin liquid sheets depends upon the energy dissipation rate. The kinetic energy released by the impingement has been previously studied and was found to be a function of the coefficient of restitution of…
Using a generalized Bohr model and the hyper-spherical formalism for a three-body system, we derive the Thomas theorem assuming a simple interaction depending on the range of the potential. We discuss the conditions for which an unbound…
The density of states and chemical potential as functions of temperature and filling degree of energy band were calculated. It was shown the peculiarity of concentration and temperature behavior of chemical potential is stipulated by Fermi…
Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…
This paper discusses the free energy of complex dislocation microstructures, which is a fundamental property of continuum plasticity. In the past, multiple models of the self energy of dislocations have been proposed in the literature that…
We derive a continuum-level plasticity model for polycrystalline materials in the high energy density regime, based on a single dislocation density and single mobility mechanism, with an evolution model for the dislocation density. The…
This paper provides a general framework for deriving effective material properties of one-dimensional, time-modulated systems of subwavelength resonators. It applies to subwavelength resonator systems with a general form of time-dependent…
We calculate the exact Casimir interaction energy between two perfectly conducting, very long, eccentric cylindrical shells using a mode summation technique. Several limiting cases of the exact formula for the Casimir energy corresponding…
We introduce a shell-model theory that combines traditional spherical states, which yield a diagonal representation of the usual single-particle interaction, with collective configurations that track deformations, and test the validity of…
We extend a tight-binding total energy method to include f-electrons, and apply it to the study of the structural and elastic properties of a range of elements from Be to U. We find that the tight-binding parameters are as accurate and…
We study the steady state of a stochastic particle system on a two-dimensional lattice, with particle influx, diffusion and desorption, and the formation of a dimer when particles meet. Surface processes are thermally activated, with…
In models where dark matter and dark energy interact non-minimally, the total amount of matter in a fixed comoving volume may vary from the time of recombination to the present time due to energy transfer between the two components. This…
The elastic scattering of the $^{16}$O+$^{28}$Si system has been analyzed with a modified potential within the framework of the optical model over a wide energy range in the laboratory system from 29.0 to 142.5 MeV. This system has been…
The entanglement quantum properties of a spin-1/2 Ising-Heisenberg model on a symmetrical diamond chain were analyzed. Due to the separable nature of the Ising-type exchange interactions between neighboring Heisenberg dimers, calculation of…
We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…