We present a theoretical study of the interaction of vacancies with a tilt grain boundary in aluminum based on the density functional theory. The grain boundary volume expansion and vacancy induced contraction are calculated and compared for the nearest-neighbor atoms, and the former is found to be smaller than the latter. The formation energy of a vacancy placed at various layers in the grain ...

Seeking to identify structural features of saturated, (all) tertiary, alkyl multiamines (STAMs) that correlate with hypergolic ignition delays, conformers of STAMS whose ignition delays have been measured were established through density functional theory-based calculations. Examined from the standpoint of lone pair/(C-N and C-C) bond orientations, a correlation is suggested. Conformers of 1,3-...

In this review, I will describe the combination of pseudopotentials and density functional theory to determine the electronic structure of matter. This combination called the pseudopotential-density functional method (PDFM) represents the most popular technique for examining a wide range of structural and electronic properties. I will will illustrate applications of the PDFM to problems of curr...

Finding a proper local measure of chemical hardness has been a long-standing aim of density functional theory. The traditional approach to defining a local hardness index, by the derivative of the chemical potential l with respect to the electron density nðr *Þ subject to the constraint of a fixed external potential vðr *Þ, has raised several questions, and its chemical applicability has proved...

We recently proposed a structural model for the Si!331"-!12!1" surface reconstruction containing silicon pentamers and adatoms as elementary structural building blocks. Using first-principles density functional theory we here investigate the stability of a variety of adatom configurations and determine the lowest-energy configuration. We also present a detailed comparison of the energetics betw...

N. T. Maitra,1,* T. N. Todorov,2 C. Woodward,3 and K. Burke4 1Department of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065, USA 2School of Mathematics and Physics, Queen’s University Belfast, Belfast BT7 1NN, United Kingdom 3Department of Mathematics, Hill Center, Rutgers, the State University of New Je...

The Γ-limit of the Ohta-Kawasaki density functional theory of diblock copolymers is a nonlocal free boundary problem. For some values of block composition and the nonlocal interaction, an equilibrium pattern of many spheres exists in a three dimensional domain. A sub-range of the parameters is found where the multiple sphere pattern is stable. This stable pattern models the spherical phase in t...

We present a theoretical analysis of positron annihilation studies of two isostructural f -electron compounds CeIn3 and UGa3. The interpretation of twodimensional angular correlation of annihilation radiation experiment (2D-ACAR) is based on a parameter-free density functional theory calculations. Our analyses show, that the f -electrons in CeIn3 behave as well localized while in UGa3 it was th...