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In conclusion, it can be said that the method of approach (whether by the minimum complementary energy or column analogy) is very straightforward, and the final set of equations can be developed very quickly. However, the final simultaneous solution presents a very difficult part of obtaining the final answers. / Master of Science

A thesis submitted to the Faculty of Science, University of the Witwatersrand, Johannesburg, in fulfilment of the requirements for the degree of Doctor of Philosophy. August 2014. / The process of the computational discovery of materials for future technologies is a combination of numerical techniques and general scientific intuition to select elements and combine in order to form novel types of materials. Modern ab initio methods based on density functional theory are capable of predicting with a high level of accuracy the most stable ground state atomic configurations of any given material. Once the ground state configurations are established, the electronic, optical and mechanical properties of the novel bulk nitrides may be determined. Electronic properties of C3N4, CN2, SiN2, GeN2, C2N2(NH), Si2N2(NH), Ge2N2(NH) and Sn2N2(NH) are analysed by computing the Kohn-Sham band structures. The optical properties are investigated by calculating the real and the imaginary parts of the frequency-dependent dielectric constant. The mechanical properties are determined by calculating elastic constants, Young’s modulus, Poisson’s ratio, Vickers hardness, shear and bulk moduli.

Finish machining of hardened steel is receiving increasing attention as an alternative to the grinding process, because it offers comparable part finish, lower production cost, shorter cycle time, fewer process steps, higher flexibility and the elimination of environmentally hazardous cutting fluids. In order to demonstrate its economic viability, it is of particular importance to enable critical hard turning processes to run in optimal conditions based on specified objectives and practical constraints. In this dissertation, a scientific and systematic methodology to design the optimal tool geometry and cutting conditions is developed. First, a systematic evolutionary algorithm is elaborated as its optimization block in the areas of: problem representation; selection scheme; genetic operators for integer, discrete and continuous design variables; constraint handling and population initialization. Secondly, models to predict process thermal, forces/stresses, tool wear and surface integrity are addressed. And then hard turning process planning and optimization are implemented and experimentally validated. Finally, an intelligent advisory system for hard turning technology by integrating experimental, numerical and analytical knowledge into one system with user friendly interface is presented. The work of this dissertation improves the state of the art in making tooling solution and process planning decisions for hard turning processes.

Thesis (M.App.Sc.) - Carleton University, 2005. / Includes bibliographical references (p. 102-108). Also available in electronic format on the Internet.

<p>The subject of the present thesis is theoretical first principles electronic structure calculations on designer hard materials such as the transition metal carbides and oxides. The theoretical investigations have been made in close collaboration with experimental research and have addressed both bulk electronic properties and surface electronic properties of the materials.</p><p>Among the bulk studies are investigations on the effects of substoichiometry on the relative phase stabilities and the electronic structure of several phases of MoC and the nature of the resulting vacancy peaks. The changes in phase stabilities and homo-geneity ranges in the group IV to VI transition metal carbides have been studied and explained, from calculations of the T=0 energies of formation and cohesive energies. The anomalous volume behavior and phase stabilities in substoichiometric TiC was studied including effects of local relaxations around the vacancy sites. The vacancy ordering problem in this compound was also studied by a combination of electronic structure calculations and statistical physics.</p><p>The studies of the surface electronic properties include research on the surface energies and work functions of the transition metal carbides and an investigation on the segregation of transition metal impurities on the TiC (100) surface.</p><p>Theoretical studies with the aim to facilitate the realization of novel designer hard materials were made, among these a survey of means of stabilizing potentially super-hard cubic RuO₂, studying the effects of alloying, substoichiometry and lattice strains. A mechanism for enhancing hardness in the industrially important hard transition metal carbides and nitrides, from the discovery of multi-phase/polytypic alloys, has also been predicted from theoretical calculations.</p>

The subject of the present thesis is theoretical first principles electronic structure calculations on designer hard materials such as the transition metal carbides and oxides. The theoretical investigations have been made in close collaboration with experimental research and have addressed both bulk electronic properties and surface electronic properties of the materials. Among the bulk studies are investigations on the effects of substoichiometry on the relative phase stabilities and the electronic structure of several phases of MoC and the nature of the resulting vacancy peaks. The changes in phase stabilities and homo-geneity ranges in the group IV to VI transition metal carbides have been studied and explained, from calculations of the T=0 energies of formation and cohesive energies. The anomalous volume behavior and phase stabilities in substoichiometric TiC was studied including effects of local relaxations around the vacancy sites. The vacancy ordering problem in this compound was also studied by a combination of electronic structure calculations and statistical physics. The studies of the surface electronic properties include research on the surface energies and work functions of the transition metal carbides and an investigation on the segregation of transition metal impurities on the TiC (100) surface. Theoretical studies with the aim to facilitate the realization of novel designer hard materials were made, among these a survey of means of stabilizing potentially super-hard cubic RuO2, studying the effects of alloying, substoichiometry and lattice strains. A mechanism for enhancing hardness in the industrially important hard transition metal carbides and nitrides, from the discovery of multi-phase/polytypic alloys, has also been predicted from theoretical calculations.

This thesis points to the knowledge of milling technologies and the various possibilities by programming CNC machines. Further shortly describes hard materials, with methods of their machining and basics of workpiece clamping. Explains and points out to the various software options Sinumerik Operate 4.4 - ShopMill during processing program of designed component produced by using milling technology.

This diploma thesis deals with trends of the development of machine tools, and focuses on technologies and machine tools for manufacturing of pressing dies and on manufacturing of cavity of moulds. First, the existing state in the field of these technologies is described and defined, and subsequently, the dissertation concentrates on modern conceptions of this manufacturing.

This thesis is focused on a production of injection molds. It contains some analyses of the various parts of the injection molds, a description of their functions and the possibility of structural design. A summary of existing technologies for the production of these molds, their advantages and disadvantages is included. This thesis deals with design of the component parts for injection of plastics, strategy of machining and a simulation of machining.