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

although carbon nanotubes (cnt) have been employed as reinforcements in nanocomposites, presence of nano scale defects such as stone-wales and vacancy defects in carbon nanotubes (cnt) weakens the mechanical properties of these materials. in this paper the effects of defects in cnts on nanocomposite elastic behavior are investigated using molecular dynamics. stiffness matrices of cnt and nanoco...

it seems using the maxwell-stefan (m-s) diffusion model in combination with the vacancy solutiontheory (vst) and the single-component adsorption data provides a superior, qualitative, andquantitative prediction of diffusion in zeolites. in the m-s formulation, thermodynamic factor (г) isan essential parameter which must be estimated by an adsorption isotherm. researchers usually utilizethe simp...

Missing dimer vacancies are always present on the clean Si(OO1) surface. The vacancy density can be increased by ion bombardment (Xe+, Ar+), etching (0,, Bra,&, etc.) or Ni contamination. The equilibrium shape at low vacancy concentrations (~0.2-0.3 monolayers) of these vacancy islands is elongated in a direction perpendicular to the dimer rows of the upper terrace, whereas for higher vacancy c...

The electronic properties of sphalerite (110) surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory, and the effects of vacancy defect on the copper activation of sphalerite were investigated. The calculated results indicate that surface state occurs in the band gap of Zn-vacancy sphalerite, which is from the contribution of S 3p orbital at the first layer of ...

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

The energetics of Ni vacancy jumps in the intermetallic compound NiAl are studied by combining embedded-atom and first-principles calculations. The embedded-atom potential used in this work is fit to both experimental and first-principles data and provides an accurate description of point defect energies and vacancy jump barriers in NiAl. Some of the embedded-atom results reported here, are ind...

In this paper a Frenkel–Kontorova model with a nonlinear interaction potential is used to describe a vacancy defect in a crystal. According to recent numerical results [Cuevas et al. Phys. Lett. A 315, 364 (2003)] the vacancy can migrate when it interacts with a moving breather. We study more thoroughly the phenomenology caused by the interaction of moving breathers with a single vacancy and al...

Density functional theory is used to investigate vacancies at or below the ~111! surface of palladium and in the bulk. An accurate nonlocal pseudopotential for Pd based on relativistic all-electron calculations is employed. The interaction of the vacancy, a point defect, with a surface, a planar defect, is investigated. Also studied is the interaction between electronic structure and lattice st...