The aims of this study were to enhance electronic, photophysical and optical properties of molecular semiconductors. For this purpose, the isomers of the B-doped molecule (5,5′-Dibromo-2,2′-bithiophene) have been investigated by density functional theory (DFT) based on B3LYP/6-311++G** level of theory. The isomers were first calculated using kick algorithm. The most stable isomers of the B-doped molecule are presented depending on the binding energy, fragmentation energy, ionization potential, electron affinity, chemical hardness, refractive index, radial distribution function and HOMO-LUMO energy gap based on DFT. Ultraviolet-visible (UV–vis) spectra have been also researched by time-dependent (TD) DFT calculations. The value of a band gap for isomer with the lowest total energy decreases from 4.20 to 3.47 eV while the maximum peaks of the absorbance and emission increase from 292 to 324 nm and 392 to 440 nm with boron doped into 5,5′-Dibromo-2,2′-bithiophene. Obtained results reveal that the B-doped molecule has more desirable optoelectronic properties than the pure molecule.
The article presents the results of research concerning AlCu4MgSi alloy ingots produced using horizontal continuous casting process under variable conditions of casting speed and cooling liquid flow through the crystallizer. The mechanical properties and structure of the obtained ingots were correlated with the process parameters. On the basis of the obtained results, it has been shown that depending on the cooling rate and the intensity of convection during solidification, significant differences in the mechanical properties and structure and of the ingots can occur. The research has shown that, as the casting speed and the flow rate of the cooling liquid increase, the hardness of the test samples decreases, while their elongation increases, which is related to the increase of the average grain size. Also, the morphology of the intermetallic phases precipitations lattice, as well as the centerline porosity and dendrite expansion, significantly affect the tensile strength and fracture mechanism of the tested ingots.
The ecological factor is very important in shaping properties of alloys. It leads to a limitation or elimination, from the surroundings, of harmful elements from the heavy metals group. The so-called eco-brasses group comprises common lead-free brasses containing 10 to 40% of zinc and arsenic brasses of a high dezincification resistance. Among standardized alloys, CW511L alloy ( acc. to EN standard) or MS-60 alloy (acc. to DIN) can be mentioned. Investigations were performed on two different kinds of metal charges: ingots cast by gravity and the ones obtained in the semi-continuous casting technology with using crystallizers. The casting quality was analysed on the basis of the microstructure images and mechanical properties. The investigations also concerned increasing the corrosion resistance of lead-free alloys. This resistance was determined by the dezincification tendency of alloys after the introduction of alloying additions, i.e. aluminium, arsenic and tin. The investigations focused on the fact that not only alloying additions but also the production methods of charge materials are essential for the quality of produced castings. The introduced additions of aluminium and tin in amounts: 0÷1.2 wt% decreased the dezincification tendency, while arsenic, already in the amount of 0.033 wt%, significantly stopped corrosion, limiting the dezincification process of lead-free CuZn37 brass. At higher arsenic contents, corrosion occurs only within the thin surface layer of the casting (20 μ).
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