Coupled Nonlinear Ginzburg-Landau and Mechanics Model for Martensitic Transformations in Polycrystals

Las transformaciones martensíticas (MT) se definen como un cambio en la estructura del cristal para formar una fase coherente o estructuras de dominio multivariante, a partir de la fase inicial con la misma composición, debido a pequeños intercambios o movimientos atómicos cooperativos. En el siglo pasado se han descubierto MT en diferentes materiales partiendo desde los aceros hasta las aleaciones con memoria de forma, materiales cerámicos y materiales inteligentes. Todos muestran propiedades destacables como alta resistencia mecánica, memoria de forma, efectos de superelasticidad o funcionalidades ferroicas como la piezoelectricidad, electro y magneto-estricción etc. Varios modelos/teorías se han desarrollado en sinergia con el desarrollo de la física del estado sólido para entender por qué las MT generan microstructuras muy variadas y ricas que muestran propiedades muy interesantes. Entre las teorías mejor aceptadas se encuentra la Teoría Fenomenológica de la Cristalografía Martensítica (PTMC, por sus siglas en inglés) que predice el plano de hábito y las relaciones de orientación entre la austenita y la martensita. La reinterpretación de la teoría PTMC en un entorno de mecánica del continuo (CM-PTMC) explica la formación de los dominios de estructuras multivariantes, mientras que la teoría de Landau con dinámica de inercia desentraña los mecanismos físicos de los precursores y otros comportamientos dinámicos. La dinámica de red cristalina desvela la reducción de la dureza acústica de las ondas de tensión de red que da lugar a transformaciones débiles de primer orden en el desplazamiento. A pesar de las diferencias entre las teorías estáticas y dinámicas dado su origen en diversas ramas de la física (por ejemplo mecánica continua o dinámica de la red cristalina), estas teorías deben estar inherentemente conectadas entre sí y mostrar ciertos elementos en común en una perspectiva unificada de la física. No obstante las conexiones físicas y diferencias entre las teorías/modelos no se han tratado hasta la fecha, aun siendo de importancia crítica para la mejora de modelos de MT y para el desarrollo integrado de modelos de transformaciones acopladas de desplazamiento-difusión. Por lo tanto, esta tesis comenzó con dos objetivos claros. El primero fue encontrar las conexiones físicas y las diferencias entre los modelos de MT mediante un análisis teórico detallado y simulaciones numéricas. El segundo objetivo fue expandir el modelo de Landau para ser capaz de estudiar MT en policristales, en el caso de transformaciones acopladas de desplazamiento-difusión, y en presencia de dislocaciones. Comenzando con un resumen de los antecedente, en este trabajo se presentan las bases físicas de los modelos actuales de MT. Su capacidad para predecir MT se clarifica mediante el ansis teórico y las simulaciones de la evolución microstructural de MT de cúbicoatetragonal y cúbicoatrigonal en 3D. Este análisis revela que el modelo de Landau con representación irreducible de la deformación transformada es equivalente a la teoría CM-PTMC y al modelo de microelasticidad para predecir los rasgos estáticos durante la MT, pero proporciona una mejor interpretación de los comportamientos dinámicos. Sin embargo, las aplicaciones del modelo de Landau en materiales estructurales están limitadas por su complejidad. Por tanto, el primer resultado de esta tesis es el desarrollo del modelo de Landau nolineal con representación irreducible de deformaciones y de la dinámica de inercia para policristales. La simulación demuestra que el modelo propuesto es consistente fcamente con el CM-PTMC en la descripción estática, y también permite una predicción del diagrama de fases con la clásica forma ’en C’ de los modos de nucleación martensítica activados por la combinación de temperaturas de enfriamiento y las condiciones de tensión aplicada correlacionadas con la transformación de energía de Landau. Posteriomente, el modelo de Landau de MT es integrado con un modelo de transformación de difusión cuantitativa para elucidar la relajación atómica y la difusión de corto alcance de los elementos durante la MT en acero. El modelo de transformaciones de desplazamiento y difusión incluye los efectos de la relajación en borde de grano para la nucleación heterogenea y la evolución espacio-temporal de potenciales de difusión y movilidades químicas mediante el acoplamiento de herramientas de cálculo y bases de datos termo-cinéticos de tipo CALPHAD. El modelo se aplica para estudiar la evolución microstructural de aceros al carbono policristalinos procesados por enfriamiento y partición (Q&P) en 2D. La microstructura y la composición obtenida mediante la simulación se comparan con los datos experimentales disponibles. Los resultados muestran el importante papel jugado por las diferencias en movilidad de difusión entre la fase austenita y martensita en la distibución de carbono en las aceros. Finalmente, un modelo multi-campo es propuesto mediante la incorporación del modelo de dislocación en grano-grueso al modelo desarrollado de Landau para incluir las diferencias morfológicas entre aceros y aleaciones con memoria de forma con la misma ruptura de simetría. La nucleación de dislocaciones, la formación de la martensita ’butterfly’, y la redistribución del carbono después del revenido son bien representadas en las simulaciones 2D del estudio de la evolución de la microstructura en aceros representativos. Con dicha simulación demostramos que incluyendo las dislocaciones obtenemos para dichos aceros, una buena comparación frente a los datos experimentales de la morfología de los bordes de macla, la existencia de austenita retenida dentro de la martensita, etc. Por tanto, basado en un modelo integral y en el desarrollo de códigos durante esta tesis, se ha creado una herramienta de modelización multiescala y multi-campo. Dicha herramienta acopla la termodinámica y la mecánica del continuo en la macroescala con la cinética de difusión y los modelos de campo de fase/Landau en la mesoescala, y también incluye los principios de la cristalografía y de la dinámica de red cristalina en la microescala. ABSTRACT Martensitic transformation (MT), in a narrow sense, is defined as the change of the crystal structure to form a coherent phase, or multi-variant domain structures out from a parent phase with the same composition, by small shuffles or co-operative movements of atoms. Over the past century, MTs have been discovered in different materials from steels to shape memory alloys, ceramics, and smart materials. They lead to remarkable properties such as high strength, shape memory/superelasticity effects or ferroic functionalities including piezoelectricity, electro- and magneto-striction, etc. Various theories/models have been developed, in synergy with development of solid state physics, to understand why MT can generate these rich microstructures and give rise to intriguing properties. Among the well-established theories, the Phenomenological Theory of Martensitic Crystallography (PTMC) is able to predict the habit plane and the orientation relationship between austenite and martensite. The re-interpretation of the PTMC theory within a continuum mechanics framework (CM-PTMC) explains the formation of the multivariant domain structures, while the Landau theory with inertial dynamics unravels the physical origins of precursors and other dynamic behaviors. The crystal lattice dynamics unveils the acoustic softening of the lattice strain waves leading to the weak first-order displacive transformation, etc. Though differing in statics or dynamics due to their origins in different branches of physics (e.g. continuum mechanics or crystal lattice dynamics), these theories should be inherently connected with each other and show certain elements in common within a unified perspective of physics. However, the physical connections and distinctions among the theories/models have not been addressed yet, although they are critical to further improving the models of MTs and to develop integrated models for more complex displacivediffusive coupled transformations. Therefore, this thesis started with two objectives. The first one was to reveal the physical connections and distinctions among the models of MT by means of detailed theoretical analyses and numerical simulations. The second objective was to expand the Landau model to be able to study MTs in polycrystals, in the case of displacive-diffusive coupled transformations, and in the presence of the dislocations. Starting with a comprehensive review, the physical kernels of the current models of MTs are presented. Their ability to predict MTs is clarified by means of theoretical analyses and simulations of the microstructure evolution of cubic-to-tetragonal and cubic-to-trigonal MTs in 3D. This analysis reveals that the Landau model with irreducible representation of the transformed strain is equivalent to the CM-PTMC theory and microelasticity model to predict the static features during MTs but provides better interpretation of the dynamic behaviors. However, the applications of the Landau model in structural materials are limited due its the complexity. Thus, the first result of this thesis is the development of a nonlinear Landau model with irreducible representation of strains and the inertial dynamics for polycrystals. The simulation demonstrates that the updated model is physically consistent with the CM-PTMC in statics, and also permits a prediction of a classical ’C shaped’ phase diagram of martensitic nucleation modes activated by the combination of quenching temperature and applied stress conditions interplaying with Landau transformation energy. Next, the Landau model of MT is further integrated with a quantitative diffusional transformation model to elucidate atomic relaxation and short range diffusion of elements during the MT in steel. The model for displacive-diffusive transformations includes the effects of grain boundary relaxation for heterogeneous nucleation and the spatio-temporal evolution of diffusion potentials and chemical mobility by means of coupling with a CALPHAD-type thermo-kinetic calculation engine and database. The model is applied to study for the microstructure evolution of polycrystalline carbon steels processed by the Quenching and Partitioning (Q&P) process in 2D. The simulated mixed microstructure and composition distribution are compared with available experimental data. The results show that the important role played by the differences in diffusion mobility between austenite and martensite to the partitioning in carbon steels. Finally, a multi-field model is proposed by incorporating the coarse-grained dislocation model to the developed Landau model to account for the morphological difference between steels and shape memory alloys with same symmetry breaking. The dislocation nucleation, the formation of the ’butterfly’ martensite, and the redistribution of carbon after tempering are well represented in the 2D simulations for the microstructure evolution of the representative steels. With the simulation, we demonstrate that the dislocations account for the experimental observation of rough twin boundaries, retained austenite within martensite, etc. in steels. Thus, based on the integrated model and the in-house codes developed in thesis, a preliminary multi-field, multiscale modeling tool is built up. The new tool couples thermodynamics and continuum mechanics at the macroscale with diffusion kinetics and phase field/Landau model at the mesoscale, and also includes the essentials of crystallography and crystal lattice dynamics at microscale.

ERP Software Selection Processes: A Case Study in the Metal Transformation Sector

When a firm decides to implement ERP softwares, the resulting consequences can pervade all levels, includ- ing organization, process, control and available information. Therefore, the first decision to be made is which ERP solution must be adopted from a wide range of offers and vendors. To this end, this paper describes a methodology based on multi-criteria factors that directly affects the process to help managers make this de- cision. This methodology has been applied to a medium-size company in the Spanish metal transformation sector which is interested in updating its IT capabilities in order to obtain greater control of and better infor- mation about business, thus achieving a competitive advantage. The paper proposes a decision matrix which takes into account all critical factors in ERP selection.

A program transformation for continuation call-based tabled execution

The advantages of tabled evaluation regarding program termination and reduction of complexity are well known —as are the significant implementation, portability, and maintenance efforts that some proposals (especially those based on suspensión) require. This implementation effort is reduced by program transformation-based continuation cali techniques, at some eñrciency cost. However, the traditional formulation of this proposal by Ramesh and Cheng limits the interleaving of tabled and non-tabled predicates and thus cannot be used as-is for arbitrary programs. In this paper we present a complete translation for the continuation cali technique which, using the runtime support needed for the traditional proposal, solves these problems and makes it possible to execute arbitrary tabled programs. We present performance results which show that CCall offers a useful tradeoff that can be competitive with state-of-the-art implementations.

Towards dynamic term size computation via program transformation

Knowing the size of the terms to which program variables are bound at run-time in logic programs is required in a class of applications related to program optimization such as, for example, recursion elimination and granularity analysis. Such size is difficult to even approximate at compile time and is thus generally computed at run-time by using (possibly predefined) predicates which traverse the terms involved. We propose a technique based on program transformation which has the potential of performing this computation much more efficiently. The technique is based on finding program procedures which are called before those in which knowledge regarding term sizes is needed and which traverse the terms whose size is to be determined, and transforming such procedures so that they compute term sizes "on the fly". We present a systematic way of determining whether a given program can be transformed in order to compute a given term size at a given program point without additional term traversal. Also, if several such transformations are possible our approach allows finding minimal transformations under certain criteria. We also discuss the advantages and present some applications of our technique.

Bridge transformation for continuation call-based tabled execution.

The advantages of tabled evaluation regarding program termination and reduction of complexity are well known —as are the significant implementation, portability, and maintenance efforts that some proposals (especially those based on suspension) require. This implementation effort is reduced by program transformation-based continuation call techniques, at some efficiency cost. However, the traditional formulation of this proposal by Ramesh and Cheng limits the interleaving of tabled and non-tabled predicates and thus cannot be used as-is for arbitrary programs. In this paper we present a complete translation for the continuation call technique which, using the runtime support needed for the traditional proposal, solves these problems and makes it possible to execute arbitrary tabled programs. We present performance results which show that CCall offers a useful tradeoff that can be competitive with state-of-the-art implementations.

Automatic compile-time parallelization of CLP programs by analysis and transformation to a concurrent constraint language.

The concept of independence has been recently generalized to the constraint logic programming (CLP) paradigm. Also, several abstract domains specifically designed for CLP languages, and whose information can be used to detect the generalized independence conditions, have been recently defined. As a result we are now in a position where automatic parallelization of CLP programs is feasible. In this paper we study the task of automatically parallelizing CLP programs based on such analyses, by transforming them to explicitly concurrent programs in our parallel CC platform (CIAO) as well as to AKL. We describe the analysis and transformation process, and study its efficiency, accuracy, and effectiveness in program parallelization. The information gathered by the analyzers is evaluated not only in terms of its accuracy, i.e. its ability to determine the actual dependencies among the program variables, but also of its effectiveness, measured in terms of code reduction in the resulting parallelized programs. Given that only a few abstract domains have been already defined for CLP, and that none of them were specifically designed for dependency detection, the aim of the evaluation is not only to asses the effectiveness of the available domains, but also to study what additional information it would be desirable to infer, and what domains would be appropriate for further improving the parallelization process.

A technique for dynamic term size computation via program transformation

Knowing the size of the terms to which program variables are bound at run-time in logic programs is required in a class of applications related to program optimization such as, for example, granularity analysis and selection among different algorithms or control rules whose performance may be dependent on such size. Such size is difficult to even approximate at compile time and is thus generally computed at run-time by using (possibly predefined) predicates which traverse the terms involved. We propose a technique based on program transformation which has the potential of performing this computation much more efficiently. The technique is based on finding program procedures which are called before those in which knowledge regarding term sizes is needed and which traverse the terms whose size is to be determined, and transforming such procedures so that they compute term sizes "on the fly". We present a systematic way of determining whether a given program can be transformed in order to compute a given term size at a given program point without additional term traversal. Also, if several such transformations are possible our approach allows finding minimal transformations under certain criteria. We also discuss the advantages and applications of our technique and present some performance results.

Dynamic term size computation in logic programs via program transformation

Knowing the size of the terms to which program variables are bound at run-time in logic programs is required in a class of applications related to program optimization such as, for example, recursion elimination and granularity analysis. Such size is difficult to even approximate at compile time and is thus generally computed at run-time by using (possibly predefined) predicates which traverse the terms involved. We propose a technique based on program transformation which has the potential of performing this computation much more efficiently. The technique is based on finding program procedures which are called before those in which knowledge regarding term sizes is needed and which traverse the terms whose size is to be determined, and transforming such procedures so that they compute term sizes "on the fly". We present a systematic way of determining whether a given program can be transformed in order to compute a given term size at a given program point without additional term traversal. Also, if several such transformations are possible our approach allows finding minimal transformations under certain criteria. We also discuss the advantages and present some applications of our technique.

Remarks on methods for the computation of boundary-element integrals by co-ordinate transformation

It is well known that the evaluation of the influence matrices in the boundary-element method requires the computation of singular integrals. Quadrature formulae exist which are especially tailored to the specific nature of the singularity, i.e. log(*- x0)9 Ijx- JC0), etc. Clearly the nodes and weights of these formulae vary with the location Xo of the singular point. A drawback of this approach is that a given problem usually includes different types of singularities, and therefore a general-purpose code would have to include many alternative formulae to cater for all possible cases. Recently, several authors1"3 have suggested a type independent alternative technique based on the combination of standard Gaussian rules with non-linear co-ordinate transformations. The transformation approach is particularly appealing in connection with the p.adaptive version, where the location of the collocation points varies at each step of the refinement process. The purpose of this paper is to analyse the technique in eference 3. We show that this technique is asymptotically correct as the number of Gauss points increases. However, the method possesses a 'hidden' source of error that is analysed and can easily be removed.

A bi-cubic transformation for the numerical evaluation of the Cauchy principal value integrals in boundary methods

The numerical strategies employed in the evaluation of singular integrals existing in the Cauchy principal value (CPV) sense are, undoubtedly, one of the key aspects which remarkably affect the performance and accuracy of the boundary element method (BEM). Thus, a new procedure, based upon a bi-cubic co-ordinate transformation and oriented towards the numerical evaluation of both the CPV integrals and some others which contain different types of singularity is developed. Both the ideas and some details involved in the proposed formulae are presented, obtaining rather simple and-attractive expressions for the numerical quadrature which are also easily embodied into existing BEM codes. Some illustrative examples which assess the stability and accuracy of the new formulae are included.

An efficient nonlinear transformation for the numerical computation of the singular integrals appearing in the 2-D Boundary Element Method

We discuss several methods, based on coordinate transformations, for the evaluation of singular and quasisingular integrals in the direct Boundary Element Method. An intrinsec error of some of these methods is detected. Two new transformations are suggested which improve on those currently available.

La silvicultura como primera operación de transformación de la madera Forestry as the first operation of wood transformation

Se analiza la influencia de las principales actuaciones selvicolas en la calidad de la madera. Turno, Espaciamiento, Poda, Abonado, Riego y Tratamiento contra plagas.

Transformation�based implementation and optimization of programs exploiting the basic Andorra model.

The characteristics of CC and CLP systems are in principle very dierent However a recent trend towards convergence in the implementation techniques for these systems can be observed While CLP and Prolog systems have been incorporating capabilities to deal with userdened suspension and coroutining CC compilers have been trying to coalesce negrained tasks into coarsergrained sequential threads This convergence of techniques opens up the possibility of having a general purpose kernel language and abstract machine to serve as a compilation target for a variety of userlevel languages We propose a transformation technique directed towards such an objective In particular we report on techniques to support the Andorra computational model essentially emulating the AndorraI system via program transformation into a sequential language with delay primitives The system is automatic comprising an optional program analyzer and a basic transformer to the kernel language It turns out that a simple parallel CLP or Prolog system with dynamic scheduling is sucient as a kernel language for this purpose The preliminary results are quite encouraging performance of the resulting system is comparable to the current AndorraI implementation.

Efficient sampling from truncated bivariate Gaussians via Box-Muller transformation

Many practical simulation tasks demand procedures to draw samples efficiently from multivariate truncated Gaussian distributions. In this work, we introduce a novel rejection approach, based on the Box-Muller transformation, to generate samples from a truncated bivariate Gaussian density with an arbitrary support. Furthermore, for an important class of support regions the new method allows us to achieve exact sampling, thus becoming the most efficient approach possible. RESUMEN. Método específico para generar muestras de manera eficiente de Gaussianas bidimensionales truncadas con cualquier zona de truncamiento basado en la transformación de Box-Muller.

Gear dynamics monitoring using discrete wavelet transformation and multi-layer perceptron neural networks

This paper presents a multi-stage algorithm for the dynamic condition monitoring of a gear. The algorithm provides information referred to the gear status (fault or normal condition) and estimates the mesh stiffness per shaft revolution in case that any abnormality is detected. In the first stage, the analysis of coefficients generated through discrete wavelet transformation (DWT) is proposed as a fault detection and localization tool. The second stage consists in establishing the mesh stiffness reduction associated with local failures by applying a supervised learning mode and coupled with analytical models. To do this, a multi-layer perceptron neural network has been configured using as input features statistical parameters sensitive to torsional stiffness decrease and derived from wavelet transforms of the response signal. The proposed method is applied to the gear condition monitoring and results show that it can update the mesh dynamic properties of the gear on line.