Thesis (Ph.D. (Physics)) --University of Limpopo, 2011 / Planewave pseudopotential calculations were conducted to predict the energetics and phase stability of Pt-Cr and Ru-Cr binary alloys. Validation of appropriate number of k-points and planewave energy cut-off was carried out for all studied systems. At the composition of A3B and AB3 (where A = Cr and B = Pt or Ru) phases, the heats of formation determined for five different structures, L12, A15, tP16, DOC and DO′ C are almost of the same magnitude and the relaxed structures show no rotation. We observed that the cubic L12 Pt3Cr is the most stable structure in agreement with the experiments. The results for PtCr3 indicate the negative heat of formation for the A15 phase whereas all the remaining studied phases have positive heats of formation. It is clear that the PtCr3 (A15) is the most stable structure. PtCr (L10) was found to be more stable compared with PtCr (B2) phase. The L12 Pt3Cr, A15 PtCr3 and L10 PtCr phases could be considered as possible coatings to cover the engines which are exposed to aggresive environments. The heats of formation of all studied compositions and phases of Ru-Cr systems are positive, these results suggest that, generally, studied Ru-Cr phases are not stable. The effect of pressure and doping were investigated on A15 RuCr3 structure which was reported to exist at a higher temperature. Elastic constants and moduli were investigated to determine the strength of the PtCr systems. The strength of PtCr L10 is greater than that of B2 phase. The ratio of shear to bulk modulus (G/B) has been used to predict the ductility or the brittleness of the material. It was found that Pt3Cr L12 is the most ductile phase among those considered in this study. The density of states were calculated to further analyze the stability of systems. The magnetic properties of Cr were studied using VASP which predicted an anti-ferromagnetic and a non-magnetic ground state for pure Cr. We have investigated the thermal stability at 0 GPa for different phases of Pt3Cr, PtCr3, PtCr and RuCr3 A15 phase, where we detected the soft modes at X, G, M and R points of the Brillouin zone from the phonon spectra of Pt3Cr A15 phase. Pt3Cr L12 and PtCr3 A15 are predicted as dynamically stable structures. RuCr3 A15 phase was found to be dynamically stable but thermodynamically unstable. Phonon DOS were studied to observe the modes of vibration and atoms that contribute to soft modes. Lastly we investigated the thermal expansion of Pt3Cr L12 and A15 phases. / The National Research Foundation,and the South African Gas Turbine Research Program

Measurements are carried out for dendrite tip growth of succinonitrile-acetone alloys solidifying freely in an undercooled melt. The current experimental investigation is conducted using the equiaxed dendritic solidification experiment (EDSE). This setup allows for precise measurements of the dendrite tip velocity, radius and shape for a range of undercoolings and solute concentrations. The collected data are compared to available theories of free dendritic growth, such as the Lipton-Glicksman-Kurz and Li-Beckermann models. It is found that for dilute succinonitrile-acetone alloys, the measured dendrite tip Péclet numbers agree well with previous theories of free dendritic growth, if the effects of melt convection are taken into account. The tip selection parameter deviates significantly from the pure succinonitrile value and is inversely related to the applied undercooling. Besides, the selection parameter shows no dependence on the solute concentration. These results are consistent with phase-field simulations and preceding experimental investigations. In addition, scaling relationships for the sidebranching shape were obtained in terms of the dendritic envelope, projection area and contour length. These new scaling relations agree well with previous measurements in pure succinonitrile dendrites by Li and Beckermann.

We consider the solidification of a binary alloy in a mushy layer subject to Coriolis effects. A near-eutectic approximation and large far-field temperature is employed in order to study the dynamics of the mushy layer in the form of small deviations from the classical case of convection in a horizontal porous layer of homogenous permeability. The linear stability theory is used to investigate analytically the Corio lis effect in a rotating mushy layer for, a diffusion time scale used by Amberg & Homsey (1993) and Anderson & Worster (1996), and for a new diffusion time scale proposed in the current study. As such, it is found that in contrast to the problem of a stationary mushy layer, rotating the mushy layer has a stabilising effect on convection. For the case of the new diffusion time scale proposed by the author, it is established that the viscosity at high rotation rates has a destabilising effect on the onset of stationary convection, ie. the higher the viscosity, the less stable the liquid. Finite amplitude results obtained by using a weak non-linear analysis provide differential equations for the amplitude, corresponding to both stationary and overstable convection. These amplitude equations permit one to identify from the post-transient conditions that the fluid is subject to a pitchfork bifurcation in the stationary case and to a Hopf bifurcation associated with the overstable convection. Heat transfer results were evaluated from the amplitude solution and are presented in terms of the Nusselt number for both stationary and overstable convection. They show that rotation enhances the convective heat transfer in the case of stationary convection and retards convective heat transfer in the oscillatory case, but only for low values of the parameter X I = 8 Pr ~ 0 So· The parameter 1/ X I represents the coefficient of the time derivative term in the Darcy equation. For high X I values, the contribution from the time derivative term is small (and may be neglected), whilst for small X I values the time derivative term may be retained. / Thesis (Ph.D.)-University of Durban-Westville, 2000.

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It has been found that commercially pure (CP) Titanium (Ti) undergoes substantial amount of deformation twinning during plastic forming in a wide range of temperatures and strain rates giving CP-Ti good ductility and allowing up to 90% thickness reduction by cold rolling. Aluminium (Al) rich ! Ti-alloys lack this superior ductility but exhibit therefore up to five times higher yield strength, which was connected experimentally to reduced activity of deformation twinning with addition of Al to Ti. Ultimately this is also valid in the ! phase of two-phase alloys such as Ti6Al4V and thought to be key to the reduced ductility in Al rich alloys. It is to date unclear if ordering of Al in the Ti matrix, a change in the stacking fault energy (SFE) with alloying or a transition of the cellular dislocation structures in CP-Ti to planar slip patterns at high Al contents reduces twin activity. The focus of this dissertation project is therefore the transition of microstructural details and the deformation structures in the ! phase with increasing Al concentration. For simplified investigations binary Ti-Al alloys containing 3.5, 7, 10 and 13at.% Al have been created with comparable grain morphology and texture within this study. For a better understanding of the role of Al also binary Ti-Sn (Tin) alloys (1 & 3.4at.% Sn) and Ti-Zr (Zirconium) alloys (3.6 & 10at.%) as well as an Oxygen (O) rich Ti-10at.%Al and the industrial compositions of Ti6Al4V were produced on the same route and investigated by the same methods. This alloy range allows evaluation of the effects of the c/a ratio, ordering phenomena and the SFE on the twin activity. The knowledge was finally transferred to industrially forged CP-Ti and Ti5Al2.5Sn. TEM and neutron diffraction confirmed the onset of Ti3Al formation from Al concentrations above 7at.% (4wt%), but no ordering of Zr or Sn atoms was found after solution treatments. The evolution of lattice strain and lattice reorientation due to twinning with increasing compressive strain was captured by in-situ experiments under neutron diffraction at Engin-X, ISIS. Post-mortem EBSD micro and macro texture mappings revealed that the twin fraction in Al reduces above a critical concentration of 7at.% (4wt%), which was enhanced with increasing ordering towards Ti3Al. Sn and Zr addition showed no significant effect on the overall twin fraction, but increased twin numbers with facilitated nucleation and impeded twin growth, which may be related to the SFE. Increasing slip planarity and a transition from prismatic slip towards basal slip with addition of Al was found with means of Digital image correlation (DIC). DIC also revealed intense prismatic slip in grains undergoing !"!! tension twinning and virtually barely any strain accumulation within a twin below 9% plastic strain, rationalised by much increased nanohardness in the twin in comparison to the parent. Nanoindentation also revealed that alloying with Al reduces the crystal anisotropy. Finally it is believed that ordering and the closely related transition of slip patterns lead to the reduction in twin activity, while c/a ratio, crystal anisotropy and SFE seem less important.

No description available.

<p>Rapid solidification is a well established method to produce novel materials with improved mechanical or electrical properties. The sharp-interface kinetics of rapid solidification for a binary alloy is summarized. A Phase Field model mapping to this sharp interface model is summarized and solved by a new adaptive mesh refinement algorithm. Simulation results are consistent with experiments: The solidification velocity increases in power-law like fashion at low undercooling and approximately linearly at high undercooling; The solid/liquid interface undergoes a transition from four-fold dendritic to circular crystal structures; Solute trapping emerges and the solute partitioning approaches unity as the solidification velocity increases. Our Phase Field simulations are the first self -consistent predictions of velocity selection and morphological selection at both low and high undercoolings and also the first independent check of the solute trapping model in two dimensions.</p> / Thesis / Master of Applied Science (MASc)

This thesis develops a new quantitative multi-phase field model for polycrystalline solidification of binary alloys. We extend the thin interface formalism of Karma and co-workers to multiple order parameters. This makes it possible to model segregation and interface kinetics during equiaxed dendritic growth quantitatively, a feature presently lacking from polycrystalline or multi-phase solidification models. We study dendrite tip speed convergence as a function of interface width during free dendritic growth. We then analyze the steady state and grain coalescence properties of the model. It is shown that the model captures the correct physics of back diffusion and repulsive grain boundary coalescence as outlined by Rappaz and co-workers. Finally, the model is applied to simulate solidification and coarsening in delta-ferrite solidification. / Thesis / Master of Applied Science (MASc)

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No description available.