Preservação e preparo de amostras.

Organizado pro Airton kunz, Martha Mayuni Higarashi, Paulo Esteves, Cátia Silene Klein, Carlos Bernardi, Claudete Hara Klein, Anelise Sulzbach, Tânia Maria Biavatti Celant

Growth of Oxide Compounds under Dynamic Atmosphere Composition

Commercially available gases contain residual impurities leading to a background oxygen partial pressure of typically several 10^{-6} bar, independent of temperature. This oxygen partial pressure is inappropriate for the growth of some single crystals where the desired oxidation state possesses a narrow stability field. Equilibrium thermodynamic calculations allow the determination of dynamic atmosphere compositions yielding such self adjusting and temperature dependent oxygen partial pressures, that crystals like ZnO, Ga2O3, or Fe{1-x}O can be grown from the melt.Comment: 4 pages, 3 figures, talk on CGCT-4 Sendai, May 21-24, 200

Preservação e preparo de amostras.

bitstream/item/144752/1/AnaRita-62.pdfMC

High-fidelity simulations of CdTe vapor deposition from a new bond-order potential-based molecular dynamics method

CdTe has been a special semiconductor for constructing the lowest-cost solar cells and the CdTe-based Cd1-xZnxTe alloy has been the leading semiconductor for radiation detection applications. The performance currently achieved for the materials, however, is still far below the theoretical expectations. This is because the property-limiting nanoscale defects that are easily formed during the growth of CdTe crystals are difficult to explore in experiments. Here we demonstrate the capability of a bond order potential-based molecular dynamics method for predicting the crystalline growth of CdTe films during vapor deposition simulations. Such a method may begin to enable defects generated during vapor deposition of CdTe crystals to be accurately explored

Mechanically Stabilized Tetrathiafulvalene Radical Dimers

Two donor−acceptor [3]catenanes—composed of a tetracationic molecular square, cyclobis(paraquat-4,4′-biphenylene), as the π-electron deficient ring and either two tetrathiafulvalene (TTF) and 1,5-dioxynaphthalene (DNP) containing macrocycles or two TTF-butadiyne-containing macrocycles as the π-electron rich components—have been investigated in order to study their ability to form TTF radical dimers. It has been proven that the mechanically interlocked nature of the [3]catenanes facilitates the formation of the TTF radical dimers under redox control, allowing an investigation to be performed on these intermolecular interactions in a so-called “molecular flask” under ambient conditions in considerable detail. In addition, it has also been shown that the stability of the TTF radical-cation dimers can be tuned by varying the secondary binding motifs in the [3]catenanes. By replacing the DNP station with a butadiyne group, the distribution of the TTF radical-cation dimer can be changed from 60% to 100%. These findings have been established by several techniques including cyclic voltammetry, spectroelectrochemistry and UV−vis−NIR and EPR spectroscopies, as well as with X-ray diffraction analysis which has provided a range of solid-state crystal structures. The experimental data are also supported by high-level DFT calculations. The results contribute significantly to our fundamental understanding of the interactions within the TTF radical dimers

Combustion synthesis of metal carbides: Part II. Numerical simulation and comparison with experimental data

Based on the general theoretical model proposed in Part I of this work [J. Mater. Res. 20, 1257 (2005)], a series of numerical simulations related to the self-propagating high-temperature synthesis in the Ti-C system is presented. A detailed and quantitative description of the various physical and chemical processes that take place during combustion synthesis processes is provided in Part II of this work. In particular, the proposed mathematical description of the system has been discussed by highlighting the relation between system macroscopic behavior obtained experimentally with the modeled phenomena taking place at the microscopic scale. Model reliability is tested by comparison with suitable experimental data being nucleation parameters adopted for the fitting procedure. The complex picture emerging as a result of the model sophistication indicates that the rate of conversion is essentially determined by the rate of nucleation and growth. In addition, comparison between model results and experimental data seems to confirm the occurrence of heterogeneous nucleation in product crystallization