Now showing items 161-166 of 166
Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures
(Journal of Physics and Chemistry of Solids, 2018)
Ab initio calculations using hybrid B3LYP functional were performed in order to investigate structural, electronic and mechanical properties of aluminum nitride as function of pressure. Electronic properties of the ...
Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties
(Processing and Application of Ceramics, 2019)
A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and ...
Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features
(Journal of Applied Crystallography, 2019)
The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach ...
Comparative pyrolysis kinetics of various biomasses based on model-free and DAEM approaches improved with numerical optimization procedure
(PLOS One, 2018)
The pyrolysis process of various types of biomass (agricultural and wood by-products) in non-isothermal conditions using simultaneous thermal analyses (STA) was investigated. Devolatilization kinetics was implemented through ...
Synthesis and characterization of nanocrystalline polyhedral oligo silsesquioxanes (POSS) with cross-linkable functionalities
A facile synthesis was employed for three polyhedral oligo silsequioxanes (POSS), obtaining incompletely condensed structures with fern-like and cubic morphologies. Proton nuclear magnetic resonance spectroscopy (1H NMR) ...
Annealing effect on the photoluminescence properties of Ce3+ doped YPO4 nanophosphors
(Optical Materials, 2019)
This work explores the influence of annealing temperature on microstructural and optical characteristics of Ce 3+ - doped YPO 4 nanopowders prepared by sol gel method. Samples were annealed at various temperatures (T = ...