Thesis (Ph. D.)--University of Hong Kong, 2006. / Title proper from title frame. Also available in printed format.

Thesis (M.S.)--Oregon Graduate Center, 1972.

Graduation date: 1993

Graduation date: 1952

Graduation date: 1991

The aim of the thesis is to study ordering in binary alloys on the basis of first-principles or {\it ab-initio} techniques employing density functional theory (DFT). The ordering phenomena of materials are of crucial importance for technological applications. The results of the thesis are intended to demonstrate the applicability of the first-principles calculations to provide fundamental insight to the true, namely electronic structure, nature of ordering in binary alloys. The main part of the thesis focuses on atomic short- and long-range order phenomena in binary alloys as a function of both temperature and chemical composition in FeCo and NiCr alloys. In particular, the influence of magnetism on atomic ordering in FeCo alloys is investigated using the disordered local moment.A large number of concentration dependent effective cluster interactions, derived without the use of any adjustable parameters, are obtained by the SGPM as it is implemented in the EMTO within the CPA. The SGPM interactions can subsequently be used in thermodynamic Monte-Carlo simulations or mean field approximations to determine the ordering phenomena in binary alloys. First-principles calculations of intrinsic stacking-fault energies (SFE) andanti-phase boundary energies (APBE) in Al$_{3}$Sc and the effects of temperature on SFE and APBE are investigated by using the axial Ising model and supercellapproach. Temperature effects have been taken into consideration byincluding the one-electron thermal excitations in the electronicstructure calculations, and vibrational free energy in the harmonicapproximation as well as by using temperature dependent lattice constants.The latter has been determined within the Debye-Gr{\"u}neisen model,which reproduces well the experimental data. Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties of B2- FeCo alloy are studied using first-principles calculations. The calculated thermal and elastic properties are found to be in good agreement withthe available measured values when the generalized gradientapproximations is used for the exchange correlation potential.The calculated finite temperature elastic constants show thatthe FeCo alloy is mechanically stable in the ordered phase.Meanwhile, a large elastic anisotropy exhibits a moderate dependence ontemperature. / <p>QC 20130927</p>

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The synthesis of solid state materials has traditionally been accomplished using rigorous heating treatments at high temperatures (1,000°C) to overcome the slow rate of diffusion between two reactants. Re-grinding and re-heating treatments improve the rate of reaction between two solids; however, the high temperatures required to overcome the diffusion barrier limit the products accessible to the most thermodynamically stable phases. In this work, nano-scale solids such as alloys and intermetallics were synthesized via solution techniques where metal compounds are reduced by NaBH4 or n-butyllithium at temperatures below 300°C. To form hollow particles, metal nanoparticles of Co, Ni, Pb were synthesized via reduction by NaBH4 in water and reacted with K2PtCl6, which resulted in the formation of alloys in the case of Co-Pt and Ni-Pt. PbPt intermetallic hollow particles were synthesized by heating a composite of PbO and hollow Pt nanoparticles in tetraethylene glycol (TEG) at 140 °C. With n-butyllithium as a reducing agent, Au3M (M= Fe, Co, Ni) nanoparticles could be synthesized as isolatable solids in the L12 structure. PtSn and AuCu3 intermetallics were synthesized using NaBH4 and TEG. The PtSn and AuCu3 nanoparticles were characterized by transmission electron microscopy in attempts to learn about the phase diagrams of nanoscale solids. The purpose of this work was to synthesize nanoparticles via solution-mediated routes at low temperatures in compositions and morphologies not observed in the bulk, and learn about the phase diagrams of nanoparticles to understand why it is possible to access solids at temperatures significantly below those used in traditional solid state chemistry.

The effects of crystallographic orientation, temperature and heat treatment on superelastic response of Ni45Mn36.5Co5In13.5 single crystals were investigated. Superelastic experiments with and without various magnetic field were conducted under compression on a custom built magneto-thermo-mechanical test setup. Magnetostress, which is the difference in critical stress levels for the martensitic transformation with and without magnetic field, was determined as a function of crystallographic orientation, heat treatment and temperature parameters. Magnetostress of [111] crystals was observed to be much higher than that of [001] crystals with same heat treatment. Water quenched samples have the highest magnetostress among other samples with the same orientation that were oil quenched and furnace cooled. Crystal structure and atomic ordering of the samples were examined using Synchrotron High-Energy X-Ray Diffraction to rationalize observed differences. Magnetostress levels were also traced at various temperatures. A Quantum Design superconducting quantum interference device (SQUID) was utilized to examine the magnetic properties of the material. The difference in saturation magnetization at various temperatures was analyzed to explain the temperature effect on magnetostress. Calculations based on the energy conversion from available magnetic energy to mechanical work output were used to predict the magnetic field dependence of magnetostress, which provides a guideline in material selection for the reversible magnetic field induced martensitic phase transformation. Isothermal superelastic response and load-biased shape memory response of Co48Ni33Al29 single crystals were determined as a function of temperature and stress, respectively. The aim of the work is to provide a new direction to understand the anomaly of transformation strain and hysteresis for ferromagnetic shape memory alloys. Thermo-mechanical behavior of Co48Ni33Al29 single crystal was determined by a custom built thermo-mechanical compression setup based on an electromechanical test frame made by MTS. Transformation strain was observed to decrease with increasing applied stress in isothermal tests or increasing temperature in superelastic experiments. The variation in the lattice constant in martensite and austenite was verified to account for such a trend. It was also discovered that both thermal and stress hysteresis decreased with increasing applied stress and temperature, respectively. Multiple factors may be responsible for the phenomenon, including the increase of dislocation, the compatibility between martensite and austenite phase.

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