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Приказ резултата 21-27 од 27
DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments
(Journal of Innovative Materials in Extreme Conditions, 2023)
Crystalline TiO2 has many practical applications as a photocatalytic material. The structures and relative energies of eleven different modifications of bulk structures with TiO2 composition were theoretically investigated ...
Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds
(Journal of Innovative Materials in Extreme Conditions, 2022)
Theoretical modifications of ScOCl at extreme thermodynamic conditions have been identified and are studied as an example of rare earth element (RRE) compounds. Global optimizations with empirical potentials and local ...
DFT study of the Cr2SiN4 under extreme pressure conditions
(Journal of Innovative Materials in Extreme Conditions, 2022)
Recently predicted Cr2SiN4 phases have been further investigated using ab initio methods to explore their behavior under extreme conditions of pressure. Thermodynamic functions for several different modifications have been ...
Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions
(Journal of Innovative Materials in Extreme Conditions, 2022)
Calculations of band structure and electronic density distribution near Fermi energy have been performed for complex nanoporous oxide mayenite 12CaO·7Al2O3 (C12A7) on the ab initio level. The electronic structure of mayenite ...
Data-Mining Ab Initio Study of Gypsum and CaCO3 Modifications at Standard and Extreme Conditions
(Journal of Innovative Materials in Extreme Conditions, 2023)
Calcium carbonate and gypsum are very common and widespread minerals widely used in many fields. However, in order to investigate their behavior under extreme conditions of pressure and temperature, a data-mining ab initio ...
Luminescence Properties Of Eu3+ Doped Mayenite Under High Pressure
(Journal of Innovative Materials in Extreme Conditions, 2020)
Europium doped mayenite (C12A7) powders of different concentrations (0.5, 1.0, 1.5, and 2.0 at.%) have been synthesized by a modified glycine/nitrate procedure - MGNP). Obtained samples were characterized by X-ray diffraction ...
Effect of recasting on the structure and properties of commercial Ni-Cr dental alloy
(Journal of Innovative Materials in Extreme Conditions, 2022)
The Ni-Cr dental alloys are among the oldest restorative materials used in dentistry. Reuse of previously melted and cast dental alloys is a routine procedure used in dental laboratories to reduce the cost of dental ...