Calculation of the Stability and Rebuilding of the Crystal Surface Within DFT-Calculations
Journal Title: Фізика і хімія твердого тіла - Year 2018, Vol 19, Issue 3
Abstract
The thin films surface is not perfect, so its properties and properties of the massive part of the film willdiffer significantly. Since a regularity in the formation of surface irregularities is observed, then the possibilitiesof computer modeling can be used to study such structures. To reproduce the surface of crystals with a NaCl-structure, one can apply the same approaches in modeling properties as for metal oxides. The fundamentaldifference from the previous studies is in considering the structure in the direction (111), since such assumptionsallows to use a smaller simulation cell for computer calculations, which greatly speed them up. Approbation ofthe technique of repositioning the surface of lead sulfide thin films has been carried out.
Authors and Affiliations
B. P. Naidych
Structure Formation and Corrosion Behaviour of Quasicrystalline Al–Ni–Fe Alloys
The formation of quasicrystalline decagonal phase and related crystalline phases was investigated by a combination of optical metallography, powder X-ray diffraction, atomic absorption spectroscopy and differential therm...
Influence of Thermal Diffusion on the Hysteresis Area of Hydrogen Impurities’ Catalytic Combustion on Platinum Wire
A complex investigation of the hysteresis mechanisms of heat and mass exchange and catalytic flameless combustion of hydrogen-air mixtures on platinum’s particles and wires. Thermal diffusion of hydrogen does not affect...
Calculation of Phase Equilibrium in NbC-Manganese Steel System for Carbide Steels Development
Niobium carbide due to its high microhardness is an perspective refractory compound for using as ceramic phase in tungsten free cermets – carbide steels. In this study phase equilibrium in NbC (60 % vol.) – manganese ste...
Ignition and Self-Supporting Burning of Gas-Air Mixtures with Hydrogen Admixtures on Platinum Wire
The proposed work describes analytical identification of hydrogen admixture concentration and catalyst temperatures limit values beyond which catalytic flameless steady combustion of gas-air mixtures at ambient temperatu...
Influence of Operating Conditions on Structure and Physical Properties of Polymeric Materials
The changes of structure and physical properties of polymeric materials that exploited in a long time with complex mechanical loads used in pipe systems for high-pressure cold water have been studied. A significant reduc...