Electronic Structure and Stability of Ordered Vacancy Phases of NbN
A recently reported metastable phase of NbN with a superconducting T c =16.4 K is characterized using full potential electronic structure methods. This new phase, which has Pm3m (cubic) symmetry, can be described as the B1 (rocksalt) structure with 25% ordered vacancies on each sublattice. We compare the equation of state and electronic spectrum of this Pm3m phase with its rocksalt counterpart [1] and with Nb 4 N 3 in the 14/mmm (tetragonal) phase, which allows the characterization of N vacancies without accompanying Nb vacancies. For Pm3m NbN, the calculated lattice constant is 5% smaller than reported and the energy is 1.00 eV/molecule higher than B1 NbN, suggesting that the newly reported phase is something other than a stoichiometric Pm3m phase of NbN. We report on the energy surface for tetragonal distortions of this phase, from which we evaluate its structural stability and obtain Poisson's ratio.
The effect of vacancies on the electronic structure of Nbo
Abstract The crystal structure of NbO is considered as a NaCl structure with 25% ordered vacancies in each sublattice. Self-consistent energy band structure calculations using the augmented plane wave (APW) method have been carried out for a hypothetical NbO with the full NaCl structure and for the structure with the vacancies. We find that the introduction of the vacancies leads to (1) a lowering of the Nb- d like bands with respect to the O- p bands, (2) an almost completely filled “vacancy band”, and (3) a splitting and broadening of the O- p like band. These effects are shown to have a significant influence on both the theoretically calculated X-ray photoemission spectra (XPS) and the X-ray emission spectra (XES). All theoretical spectra obtained with the vacancy-structure are found to be in good agreement with experiments in contrast to those spectra calculated for hypothetical NbO in the NaCl structure.
New Alumosilicate Fillers Based on Sedimentary Rocks for Asphalt Concrete
Asphalt concrete is the most common material for highway and motorway construction. The quality of asphalt is determined, to a large extent, by properties of asphalt binder. Fillers, which are mineral powders from carbonate rocks and aggregates fines, such as limestone and dolomite, are often used in the composition of bitumen mastics affecting the performance of asphalt. This article explores the feasibility of using the fines of aluminosilicate sedimentary rocks as fillers. These materials are composed of clay minerals, which change their properties upon the contact with water. Normally, the use of such fillers is restricted because of poor water resistance and swelling of asphalt concrete. In order to improve the performance of these fillers, the thermal modification at moderate temperatures of 500–600 C has been proposed. Such treatment provides sufficient structural stability of obtained materials and results in the reduction of water absorption of asphalt, improved water resistance (up to 2.5 times) and also, in reduced swelling (up to 9 times). It has been demonstrated that improvement in the filler performance can be achieved by a heat treatment. Such treatment induces changes in the mineral composition and converts the structure of clay minerals into the frame structure of zeolite, as confirmed by X-ray diffraction and infrared spectroscopy. Due to thermal treatment, there is a change in the acid-base properties of the surface of the filler, which is reflected in the profiles of the main adsorption centers. As a result, due to chemisorption, the modified aluminosilicate fillers are able to interact with bitumen. The application of new filler materials in asphalt concrete enables to enhance the performance.