71 resultados para thermodynamic calculation
Resumo:
The detailed understanding of the electronic properties of carbon-based materials requires the determination of their electronic structure and more precisely the calculation of their joint density of states (JDOS) and dielectric constant. Low electron energy loss spectroscopy (EELS) provides a continuous spectrum which represents all the excitations of the electrons within the material with energies ranging between zero and about 100 eV. Therefore, EELS is potentially more powerful than conventional optical spectroscopy which has an intrinsic upper information limit of about 6 eV due to absorption of light from the optical components of the system or the ambient. However, when analysing EELS data, the extraction of the single scattered data needed for Kramers Kronig calculations is subject to the deconvolution of the zero loss peak from the raw data. This procedure is particularly critical when attempting to study the near-bandgap region of materials with a bandgap below 1.5 eV. In this paper, we have calculated the electronic properties of three widely studied carbon materials; namely amorphous carbon (a-C), tetrahedral amorphous carbon (ta-C) and C60 fullerite crystal. The JDOS curve starts from zero for energy values below the bandgap and then starts to rise with a rate depending on whether the material has a direct or an indirect bandgap. Extrapolating a fit to the data immediately above the bandgap in the stronger energy loss region was used to get an accurate value for the bandgap energy and to determine whether the bandgap is direct or indirect in character. Particular problems relating to the extraction of the single scattered data for these materials are also addressed. The ta-C and C60 fullerite materials are found to be direct bandgap-like semiconductors having a bandgaps of 2.63 and 1.59eV, respectively. On the other hand, the electronic structure of a-C was unobtainable because it had such a small bandgap that most of the information is contained in the first 1.2 eV of the spectrum, which is a region removed during the zero loss deconvolution.
Resumo:
The Silent Aircraft airframe has a flying wing design with a large wing planform and a propulsion system embedded in the rear of the airframe with intake on the upper surface of the wing. In the present paper, boundary element calculations are presented to evaluate acoustic shielding at low frequencies. Besides the three-dimensional geometry of the Silent Aircraft airframe, a few two-dimensional problems are considered that provide some physical insight into the shielding calculations. Mean flow refraction effects due to forward flight motion are accounted for by a simple time transformation that decouples the mean-flow and acoustic-field calculations. It is shown that significant amount of shielding can be obtained in the shadow region where there is no direct line of sight between the source and observer. The boundary element solutions are restricted to low frequencies. We have used a simple physically-based model to extend the solution to higher frequencies. Based on this model, using a monopole acoustic source, we predict at least an 18 dBA reduction in the overall sound pressure level of forward-propagating fan noise because of shielding.
Calculation of semiconductor band structures and defects by the screened exchange density functional