Atomic level understanding of site-specific interactions in Polyaniline/TiO2 composite

The results of spin-polarized density functional theory calculations find that band gap engineering can be achieved by site-specific interactions in a composite consisting of polyaniline and TiO2 nanoparticles. Interactions in the composite matrix are found to be mediated by Ti atoms inducing dependency of location of the conduction band minimum on the polyaniline site which is being probed by TiO2. This dependency is due to subtle changes in the nature of valance or conduction states near Fermi level introduced by the interacting matrix sites. The results therefore suggest that optimization of the synthesis parameters at atomic level can be an effective way to improve performance of a photovoltaic device based on PAni- TiO2 composite

Stability of Cu-Nb layered nanocomposite from chemical bonding

© 2016 Elsevier B.V. All rights reserved. The potential use of layered metallic nanocomposites in radiation-resistant materials has been recognized with ultra-high mechanical strengths. Here we present results on layered Cu-Nb composite examining its stability in terms of chemical bond via charge density and transfer analysis, QTAIM, electron localization function and density of states using DFT. An intermediate character of bonding with a significant amount of charge transfer at the interface has been predicted. Shortening of intraplanar bond length is a good manifestation of their observed structural stability which may be due to electron promotion of 3d→(4s,4p) orbitals associated with the constituent atoms of the composite

Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface

Abstract Cu-Nb layered nanocomposite system can be considered as a prototype system to investigate stability of the fcc-bcc semicoherent metallic interfaces. Theoretical simulations based on density functional theory have been performed in order to investigate the stability of different defects in such interfaces. The calculations find the interfacial misfit dislocation intersections as the preferred site for defects including a vacancy, He-interstitial, and a vacancy-He complex in good agreement with previous works. Our results suggest that the presence of a metallic vacancy may act as a sink for defect and favour the migration of He interstitials leading to their aggregation at the interface. The potential capability of the vacancy to accommodate He atoms was also predicted with a higher affinity towards Nb. This aggregation of He atoms is driven by local density of electron and strain in a region in the neighbourhood of Nb. Finally, we propose a plausible picture of defect energetics in the vicinity of the interface based on the Voronoi volume and Bader’s charge analysis. This analysis may replace the conventional methods used for surface energetics mapping which are extremely tedious for such large systems

Structure, stability and defect energetics of interfaces formed between conventional and transformed phases in Cu-Nb layered nanocomposite

Layered nanocomposite material having fcc-bcc interface with Kurdjumov-Sachs interface orientation relation has shown great potential as radiation resistant structural material for future fusion energy reactors. The superior radiation resistant properties of this material are attributed to it’s special fcc-bcc interface structure. In this study we have reported a stable interface between conventional bcc phase of Nb and transformed bcc phase of Cu. This bcc-bcc interface is found to be stable from both strain-energy and dynamical stability analysis. We have also shown that the bcc-bcc interface has different defect energetics behaviour compared to previously reported fcc-bcc interface which has a negative impact on the self annihilation property of the material against radiation induced defects. These aspects should be carefully considered in the future design of robust layered material for extreme radiation environment

Energetics and migration of point defects in Ga2O3

The results of a theoretical study on the point defects of monoclinic β-Ga2O3 are reported here. The point defects considered here are vacancies, interstitials together with dopant ions such as Be, Mg, In, Cr, Si, Ge, Sn, and Zr. Since the low symmetry of the monoclinic lattice does not provide an unambiguous location of interstitial sites and migration paths, we propose a unique way for their identification in terms of the electron density topology. Special attention has also been given to the preference among the lattice and interstitial sites for the impurity defects, and its explanation in terms of structural, electrostatic, and electron density arguments. The calculated results find the most prominent features in the lattice to be the existence of (i) empty channels along the b direction, and (ii) atomic layers perpendicular to them. Their interplay governs the stability and mobility of the point defects in β-Ga2O3. The anionic Frenkel pair consisting of the oxygen vacancy and oxygen interstitial is predicted to dominate the defect structure in the lattice. The dopants considered here are likely to be stabilized at the octahedral gallium sites, except for Be+2, which prefers a tetrahedral gallium site in the lattice. Some of the possible migration paths have been determined, and the pseudoactivation energies for the intrinsic, oxygen-rich, and oxygen-deficient conditions are computed as a function of temperature. It is suggested that tuning the concentration of oxygen can lead to a change in the anisotropy of the ionic conductivity in β-Ga2O3. © 2005 The American Physical Society

First-principles study of the optical properties of BeO in its ambient and high-pressure phases

Optical properties such as the dynamic dielectric function, reflectance, and energy-loss function of beryllium oxide (BeO) in its ambient and high-pressure phases are reported for a wide energy range of 0-50 eV. The calculations of optical properties employ first-principles methods based on all-electron density functional theory together with sum over states and finite-field methods. Our results show subtle differences in the calculated optical properties of the wurtzite, zincblende, rocksalt and CsCl phases of BeO, which may be attributed to the higher symmetry and packing density of these phases. For the wurtzite phase, the calculated band gap of 10.4 eV corresponds well with the experimental value of 10.6 eV and the calculated (average) index of refraction of 1.70 shows excellent agreement with the experimental value of 1.72. © 2009 Elsevier Ltd. All rights reserved

Schottky defect enthalpies of alkaline earth oxides

306-312<span style="font-size:14.0pt;line-height: 115%;font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" color:black;mso-ansi-language:en-in;mso-fareast-language:en-in;mso-bidi-language:="" hi"="" lang="EN-IN">The Schottky defect formation process in MgO, CaO, SrO, and BaO is investigated using our recently introduced EPPI model3. We find that inclusion of quadrupolar interactions makes a substantial contribution to the formation energy by values ranging from 1.2 eV to 2.9 eV. The EPPI values of the enthalpies (hfs) are 5.9, 5.8, 4.7 and 1.4 eV respectively for MgO, CaO, SrO, and BaO. The results of cation self diffusion experiments in MgO are reanalyzed to include the effects of impurity-vacancy association reaction. The analysis suggests the previous interpretation of the experimental data to be an oversimplification. Since the binding energy of an impurity - defect complex in MgO could be quite large, the effects of the association reaction on the defect densities are appreciable. On the basis of near complete association of the dominant tetravalent cation impurity, hfs in MgO is found to be 5.8 eV which is in good agreement with the theoretical value of the present work.</span