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Stability and Electronic Properties of PtPd Nanoparticles via MD and DFT Calculations
The structural as well as electronic properties of PtPd nanoparticles (NPs) were investigated by using molecular dynamics simulations and density functional theory calculations. A wide range of NPs of different sizes (from ...
ANALYSIS OF PLAIN ALUMINIUM SATURATION WITH HYDROGEN WHILE ADDING DIFFERENT COMPONENTS
The article contains the results of research into various fluxes and addition alloys applied at aluminum plants in Russia. Fuxes containing crystalline hydrates and hygroscopic water have been shown to be the source of ...
Full-Profile X-Ray Phase Analysis of the Composition of Aluminum Electrolyte on the Basis of a Multipopulation Evolutionary Algorithm and Elemental Analysis Data
We developed a method of self-configurable multipopulational parallel genetic algorithm (SGA) and successfully applied it to a standardless automatic full-profile X-ray phase analysis of aluminum bath samples. The method ...
MULTI-POPULATION GENETIC ALGORITHM FOR CRYSTAL STRUCTURES SOLUTION FROM X-RAY POWDER DIFFRACTION DATA
The crystal structures of over two hundred new substances are annually solved from powder diffraction data by methods of global optimization. A common problem of these methods is a deterioration in the convergence with an ...