computer simulation techniques are employed to obtain binding energies of 2,3 and 4 vacancy clusters in a -iron using the finnis sinclair many body potential. the results are compared with earlier pair potential calculations. the many body potential is found to be quite successful in simulating vacancy clusters

A modified two-dimensional van der Waals equation model was proposed for the prediction of multicomponent gas-solid adsorption isotherms from corresponding single-component adsorption equilibrium data. The model was used to predict adsorption isotherms of CO-CO2 mixtures and CO2-N2 mixtures on Cu(I)-NaY zeolite. Experimental adsorption equilibrium data of the two systems were compared with resu...

Point defects play an important role in determining the structural stability and mechanical behavior of intermetallic compounds. To help quantitatively understand the point defect properties in these compounds, we developed PyDII, a Python program that performs thermodynamic calculations of equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallics...

Nanoelectronic device properties are usually influenced rather strongly by impurities and atomistic disorder. Examples are electron scattering by dopants in semiconductor nano-wires, spin scattering by disorder in magnetic tunnel junctions, and spin polarized current in dilute magnetic semiconductors. Theoretically, any calculated transport quantity must be averaged over the ensemble of possibl...

Making a substantiated choice of the most efficient statistical test of several ones being at the disposal of the statistician is regarded as one of the basic problems of Statistics. This problem became especially important in the middle of XX century when appeared computationally simple but ”inefficient” rank tests. Asymptotic relative efficiency (ARE) is a notion which enables to implement in...

The quasi-linear transport equation is investigated for modeling the bipolar memory resistor. The solution accommodates vacancy and circuit level perspectives on memristance. For the first time in literature the component resistors that constitute the contemporary dual variable resistor circuit model are quantified using vacancy parameters and derived from a governing partial differential equat...

The effects on void nucleation of fluctuations respectively due to the randomness of point-defect migratory jumps, the random generation of free point defects in discrete packages, and the fluctuating rate of vacancy emission from voids are considered. It was found that effects of the cascade-induced fluctuations are significant only at sufficiently high total sink strength. At lower sink stren...

As a process complementing conventional electrode reactions, ionic vacancy production in electrode reaction was theoretically examined; whether reaction is anodic or cathodic, based on the momentum conservation by Newton's second law of motion, electron transfer necessarily leads to the emission of original embryo vacancies, and dielectric polarization endows to them the same electric charge as...

In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and the vacancy split into two half vacancies on the neighboring sites. Within the framework of density-functional theory we use two complementary ab initio met...