961 resultados para Density-of-states analysis


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Surface tension and density of NaCl-NaF-RE2O, melts have been measured by means of maximum buble pressure and Archimedes methods. The results are expressed by two mathematic models. Mass fraction of RE2O5 in the melts from 0.0 to 0.6% and that of NaF/NaCl, 50-90%. This investigation shows that there might be com plexes in the melts. The information obtained can be used as a reference in the preparation of Al-RE alloys.

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Comparative analysis is the problem of predicting how a system will react to perturbations in its parameters, and why. For example, comparative analysis could be asked to explain why the period of an oscillating spring/block system would increase if the mass of the block were larger. This thesis formalizes the task of comparative analysis and presents two solution techniques: differential qualitative (DQ) analysis and exaggeration. Both techniques solve many comparative analysis problems, providing explanations suitable for use by design systems, automated diagnosis, intelligent tutoring systems, and explanation based generalization. This thesis explains the theoretical basis for each technique, describes how they are implemented, and discusses the difference between the two. DQ analysis is sound; it never generates an incorrect answer to a comparative analysis question. Although exaggeration does occasionally produce misleading answers, it solves a larger class of problems than DQ analysis and frequently results in simpler explanations.

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Computational modelling of dynamic fluid-structure interaction (DFSI) is problematical since conventionally computational fluid dynamics (CFD) is solved using finite volume (FV) methods and computational structural mechanics (CSM) is based entirely on finite element (FE) methods. Hence, progress in modelling the emerging multi-physics problem of dynamic fluid-structure interaction in a consistent manner is frustrated and significant problems in computation convergence may be encountered in transferring and filtering data from one mesh and solution procedure to another, unless the fluid-structure coupling is either one way, very weak or both. This paper sets out the solution procedure for modelling the multi-physics dynamic fluid-structure interaction problem within a single software framework PHYSICA, using finite volume, unstructured mesh (FV-UM) procedures and will focus upon some of the problems and issues that have to be resolved for time accurate closely coupled dynamic fluid-structure flutter analysis.

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Cross sections for the multi-ionization of He and Li are presented for impact energies in the range of 50 to 1000 keV/amu. These are calculated using the eikonal initial state approximation to represent the input and exit channels of the active electrons. The ionization process is simulated in a variety of ways, most notably an attempt to account for the effects of electron correlation via the inclusion of a continuum density of states (CDS) term. Inadequacies, of the CDW formulation at small impact parameters, and of the models themselves, are discussed and conclusions are drawn on what repercussions this has for the cross sections calculated.

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A broad survey of harmonic dynamics in AB(2) clusters with up to N = 3000 atoms is performed using a simple rigid ion model, with ionic radii selected to give rutile as the ground state structure for the corresponding extended crystal. The vibrational density of states is already close to its bulk counterpart for N similar to 500, with characteristic differences due to surfaces, edges and vertices. Two methods are proposed and tested to map the cluster vibrational states onto the rutile crystal phonons. The net distinction between infrared (IR) active and Raman active modes that exists for bulk rutile becomes more and more blurred as the cluster size is reduced. It is found that, in general, the higher the IR activity of the mode, the more this is affected by the system size. IR active modes are found to spread over a wide frequency range for the finite clusters. Simple models based on either a crude confinement constraint or surface pressure arguments fail to reproduce the results of the calculations. The effects of the stoichiometry and dielectric properties of the surrounding medium on the vibrational properties of the clusters are also investigated.