Coordination changes in magnesium silicate glasses

Wilding, Martin; Benmore, C.J.; Tangeman, J.A.; Sampath, S., (2004) 'Coordination changes in magnesium silicate glasses', Europhysics Letters 67 pp.212-218 RAE2008

Recristalización de bandas de aluminio procedentes de colada continua, laminadas en frío

Este artículo revisa la bibliografía existente sobre los problemas que la banda de colada continua, laminada en frío, presenta en su recristalización. Se examinan los impedimentos que presenta la precipitación de elementos de aleación o impurezas, previa o simultánea a la recristalización, para la nucleación de la recristalización y por tanto para ésta. Se explica el uso de las curvas TTT (Temperatura, Tiempo, Transformación) para la determinación de temperatura y velocidad de calentamiento críticas para llegar a la recristalización sin pasar por la zona de precipitación. Se explica también la obtención de curvas CTT (Concentración, Tiempo, Transformación) y "diagramas de tamaño de grano" para aleaciones Al-Mn en función de la velocidad de calentamiento y contenido de manganeso en solución sólida.

Theory of the electronic and optical properties of dilute bismide alloys

Dilute bismide alloys, containing small fractions of bismuth (Bi), have recently attracted interest due to their potential for applications in a range of semiconductor devices. Experiments have revealed that dilute bismide alloys such as GaBixAs1−x, in which a small fraction x of the atoms in the III-V semiconductor GaAs are replaced by Bi, exhibit a number of unusual and unique properties. For example, the band gap energy (E g) decreases rapidly with increasing Bi composition x, by up to 90 meV per % Bi replacing As in the alloy. This band gap reduction is accompanied by a strong increase in the spin-orbit-splitting energy (ΔSO) with increasing x, and both E g and ΔSO are characterised by strong, composition-dependent bowing. The existence of a ΔSO > E g regime in the GaBixAs1−x alloy has been demonstrated for x ≳10%, a band structure condition which is promising for the development of highly efficient, temperature stable semiconductor lasers that could lead to large energy savings in future optical communication networks. In addition to their potential for specific applications, dilute bismide alloys have also attracted interest from a fundamental perspective due to their unique properties. In this thesis we develop the theory of the electronic and optical properties of dilute bismide alloys. By adopting a multi-scale approach encompassing atomistic calculations of the electronic structure using the semi-empirical tight-binding method, as well as continuum calculations based on the k•p method, we develop a fundamental understanding of this unusual class of semiconductor alloys and identify general material properties which are promising for applications in semiconductor optoelectronic and photovoltaic devices. By performing detailed supercell calculations on both ordered and disordered alloys we explicitly demonstrate that Bi atoms act as isovalent impurities when incorporated in dilute quantities in III-V (In)GaAs(P) materials, strongly perturbing the electronic structure of the valence band. We identify and quantify the causes and consequences of the unusual electronic properties of GaBixAs1−x and related alloys, and our analysis is reinforced throughout by a series of detailed comparisons to the results of experimental measurements. Our k•p models of the band structure of GaBixAs1−x and related alloys, which we derive directly from detailed atomistic calculations, are ideally suited to the study of dilute bismide-based devices. We focus in the latter part of the thesis on calculations of the electronic and optical properties of dilute bismide quantum well lasers. In addition to developing an understanding of the effects of Bi incorporation on the operational characteristics of semiconductor lasers, we also present calculations which have been used explicitly in designing and optimising the first generation of GaBixAs1−x-based devices.

Nanosize effect in germanium nanowire growth with binary metal alloys

This article describes feasible and improved ways towards enhanced nanowire growth kinetics by reducing the equilibrium solute concentration in the liquid collector phase in a vapor-liquid-solid (VLS) like growth model. Use of bi-metallic alloy seeds (AuxAg1-x) influences the germanium supersaturation for a faster nucleation and growth kinetics. Nanowire growth with ternary eutectic alloys shows Gibbs-Thompson effect with diameter dependent growth rate. In-situ transmission electron microscopy (TEM) annealing experiments directly confirms the role of equilibrium concentration in nanowire growth kinetics and was used to correlate the equilibrium content of metastable alloys with the growth kinetics of Ge nanowires. The shape and geometry of the heterogeneous interfaces between the liquid eutectic and solid Ge nanowires were found to vary as a function of nanowire diameter and eutectic alloy composition.

Three-dimensional free surface modelling in an unstructured mesh environment for metal processing applications

In the casting of metals, tundish flow, welding, converters, and other metal processing applications, the behaviour of the fluid surface is important. In aluminium alloys, for example, oxides formed on the surface may be drawn into the body of the melt where they act as faults in the solidified product affecting cast quality. For this reason, accurate description of wave behaviour, air entrapment, and other effects need to be modelled, in the presence of heat transfer and possibly phase change. The authors have developed a single-phase algorithm for modelling this problem. The Scalar Equation Algorithm (SEA) (see Refs. 1 and 2), enables the transport of the property discontinuity representing the free surface through a fixed grid. An extension of this method to unstructured mesh codes is presented here, together with validation. The new method employs a TVD flux limiter in conjunction with a ray-tracing algorithm, to ensure a sharp bound interface. Applications of the method are in the filling and emptying of mould cavities, with heat transfer and phase change.

The numerical modelling of multi-physics phenomena: The shape casting process

In this paper a computer simulation tool capable of modelling multi-physics processes in complex geometry has been developed and applied to the casting process. The quest for high-quality complex casting components demanded by the aerospace and automobile industries, requires more precise numerical modelling techniques and one that need to be generic and modular in its approach to modelling multi-processes problems. For such a computer model to be successful in shape casting, the complete casting process needs to be addressed, the major events being:-• Filling of hot liquid metal into a cavity mould • Solidification and latent heat evolution of liquid metal • Convection currents generated in liquid metal by thermal gradients • Deformation of cast and stress development in solidified metal • Macroscopic porosity formation The above phenomena combines the analysis of fluid flow, heat transfer, change of phase and thermal stress development. None of these events can be treated in isolation as they inexorably interact with each other in a complex way. Also conditions such as design of running system, location of feeders and chills, moulding materials and types of boundary conditions can all affect on the final cast quality and must be appropriately represented in the model.

Multiphysics modeling and its application to the casting process

A modeling strategy is presented to solve the governing equations of fluid flow, temperature (with solidification), and stress in an integrated manner. These equations are discretized using finite volume methods on unstructured grids, which provide the capability to represent complex domains. Both the cell-centered and vertex-based forms of the finite volume discretization procedure are explained, and the overall integrated solution procedure using these techniques with suitable solvers is detailed. Two industrial processes, based on the casting of metals, are used to demonstrate the capabilities of the resultant modeling framework. This manufacturing process requires a high degree of coupling between the governing physical equations to accurately predict potential defects. Comparisons between model predictions and experimental observations are given.

Multiphysics modelling of the metals casting process

Metals casting is a process governed by the interaction of a range of physical phenomena. Most computational models of this process address only what are conventionally regarded as the primary phenomena-heat conduction and solidification. However, to predict the formation of porosity (a factor of key importance in cast quality) requires the modelling of the interaction of the fluid flow, heat transfer, solidification and the development of stress-deformation in the solidified part of a component. In this paper, a model of the casting process is described which addresses all the main continuum phenomena involved in a coupled manner. The model is solved numerically using novel finite volume unstructured mesh techniques, and then applied to both the prediction of shape deformation (plus the subsequent formation of a gap at the metal-mould interface and its impact on the heat transfer behaviour) and porosity formation in solidifying metal components. Although the porosity prediction model is phenomenologically simplistic it is based on the interaction of the continuum phenomena and yields good comparisons with available experimental results. This work represents the first of the next generation of casting simulation tools to predict aspects of the structure of cast components.