Multiscale modeling of the plastic behaviour in single crystal tungsten: from atomistic to crystal plasticity simulations

En una planta de fusión, los materiales en contacto con el plasma así como los materiales de primera pared experimentan condiciones particularmente hostiles al estar expuestos a altos flujos de partículas, neutrones y grandes cargas térmicas. Como consecuencia de estas diferentes y complejas condiciones de trabajo, el estudio, desarrollo y diseño de estos materiales es uno de los más importantes retos que ha surgido en los últimos años para la comunidad científica en el campo de los materiales y la energía. Debido a su baja tasa de erosión, alta resistencia al sputtering, alta conductividad térmica, muy alto punto de fusión y baja retención de tritio, el tungsteno (wolframio) es un importante candidato como material de primera pared y como posible material estructural avanzado en fusión por confinamiento magnético e inercial. Sin embargo, el tiempo de vida del tungsteno viene controlado por diversos factores como son su respuesta termo-mecánica en la superficie, la posibilidad de fusión y el fallo por acumulación de helio. Es por ello que el tiempo de vida limitado por la respuesta mecánica del tungsteno (W), y en particular su fragilidad, sean dos importantes aspectos que tienes que ser investigados. El comportamiento plástico en materiales refractarios con estructura cristalina cúbica centrada en las caras (bcc) como el tungsteno está gobernado por las dislocaciones de tipo tornillo a escala atómica y por conjuntos e interacciones de dislocaciones a escalas más grandes. El modelado de este complejo comportamiento requiere la aplicación de métodos capaces de resolver de forma rigurosa cada una de las escalas. El trabajo que se presenta en esta tesis propone un modelado multiescala que es capaz de dar respuestas ingenieriles a las solicitudes técnicas del tungsteno, y que a su vez está apoyado por la rigurosa física subyacente a extensas simulaciones atomísticas. En primer lugar, las propiedades estáticas y dinámicas de las dislocaciones de tipo tornillo en cinco potenciales interatómicos de tungsteno son comparadas, determinando cuáles de ellos garantizan una mayor fidelidad física y eficiencia computacional. Las grandes tasas de deformación asociadas a las técnicas de dinámica molecular hacen que las funciones de movilidad de las dislocaciones obtenidas no puedan ser utilizadas en los siguientes pasos del modelado multiescala. En este trabajo, proponemos dos métodos alternativos para obtener las funciones de movilidad de las dislocaciones: un modelo Monte Cario cinético y expresiones analíticas. El conjunto de parámetros necesarios para formular el modelo de Monte Cario cinético y la ley de movilidad analítica son calculados atomísticamente. Estos parámetros incluyen, pero no se limitan a: la determinación de las entalpias y energías de formación de las parejas de escalones que forman las dislocaciones, la parametrización de los efectos de no Schmid característicos en materiales bcc,etc. Conociendo la ley de movilidad de las dislocaciones en función del esfuerzo aplicado y la temperatura, se introduce esta relación como ecuación de flujo dentro de un modelo de plasticidad cristalina. La predicción del modelo sobre la dependencia del límite de fluencia con la temperatura es validada experimentalmente con ensayos uniaxiales en tungsteno monocristalino. A continuación, se calcula el límite de fluencia al aplicar ensayos uniaxiales de tensión para un conjunto de orientaciones cristalográticas dentro del triángulo estándar variando la tasa de deformación y la temperatura de los ensayos. Finalmente, y con el objetivo de ser capaces de predecir una respuesta más dúctil del tungsteno para una variedad de estados de carga, se realizan ensayos biaxiales de tensión sobre algunas de las orientaciones cristalográficas ya estudiadas en función de la temperatura.-------------------------------------------------------------------------ABSTRACT ----------------------------------------------------------Tungsten and tungsten alloys are being considered as leading candidates for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for the design of magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield and low longterm disposal radioactive footprint. However, tungsten also presents a very low fracture toughness, mostly associated with inter-granular failure and bulk plasticity, that limits its applications. As a result of these various and complex conditions of work, the study, development and design of these materials is one of the most important challenges that have emerged in recent years to the scientific community in the field of materials for energy applications. The plastic behavior of body-centered cubic (bcc) refractory metals like tungsten is governed by the kink-pair mediated thermally activated motion of h¿ (\1 11)i screw dislocations on the atomistic scale and by ensembles and interactions of dislocations at larger scales. Modeling this complex behavior requires the application of methods capable of resolving rigorously each relevant scale. The work presented in this thesis proposes a multiscale model approach that gives engineering-level responses to the technical specifications required for the use of tungsten in fusion energy reactors, and it is also supported by the rigorous underlying physics of extensive atomistic simulations. First, the static and dynamic properties of screw dislocations in five interatomic potentials for tungsten are compared, determining which of these ensure greater physical fidelity and computational efficiency. The large strain rates associated with molecular dynamics techniques make the dislocation mobility functions obtained not suitable to be used in the next steps of the multiscale model. Therefore, it is necessary to employ mobility laws obtained from a different method. In this work, we suggest two alternative methods to get the dislocation mobility functions: a kinetic Monte Carlo model and analytical expressions. The set of parameters needed to formulate the kinetic Monte Carlo model and the analytical mobility law are calculated atomistically. These parameters include, but are not limited to: enthalpy and energy barriers of kink-pairs as a function of the stress, width of the kink-pairs, non-Schmid effects ( both twinning-antitwinning asymmetry and non-glide stresses), etc. The function relating dislocation velocity with applied stress and temperature is used as the main source of constitutive information into a dislocation-based crystal plasticity framework. We validate the dependence of the yield strength with the temperature predicted by the model against existing experimental data of tensile tests in singlecrystal tungsten, with excellent agreement between the simulations and the measured data. We then extend the model to a number of crystallographic orientations uniformly distributed in the standard triangle and study the effects of temperature and strain rate. Finally, we perform biaxial tensile tests and provide the yield surface as a function of the temperature for some of the crystallographic orientations explored in the uniaxial tensile tests.

Nuevo concepto de elementos estructurales horizontales de vidrio : placa autoportante y pretensada en forma de pi

En los últimos años, podemos darnos cuenta de la importancia que tienen las nuevas aplicaciones de vidrio especialmente en edificios turísticos donde el vértigo juega un papel importante en la visita. Sin embargo los sistemas constructivos no tienen un especial interés porque el vidrio laminado está siempre soportado por otro elemento de acero o incluso vidrio en forma de retícula. En la presente tesis voy a desarrollar una nueva solución de elemento autoportante de vidrio de gran tamaño haciendo seguro el uso del elemento para andar en el aire. El sueño de muchos arquitectos ha sido diseñar un edificio completamente transparente y a mí me gustaría contribuir a este sueño empezando a estudiar un forjado de vidrio como elemento estructural horizontal y para ello debemos cumplir requerimientos de seguridad. Uno de los objetivos es lograr un elemento lo más transparente y esbelto posible para el uso de pasarelas en vestíbulos de edificios. Las referencias construidas son bien conocidas, pero por otro lado Universidades europeas estudian continua estudiando el comportamiento del vidrio con diferentes láminas, adhesivos, apilados, insertos, sistemas de laminado, pretensado, pandeo lateral, seguridad post-rotura y muchos más aspectos necesarios. La metodología llevada a cabo en esta tesis ha sido primeramente diseñar un elemento industrial prefabricado horizontal de vidrio teniendo en cuenta todos los conceptos aprendidos en el estado del arte y la investigación para poder predimensionar el elemento. El siguiente paso será verificar el modelo por medio de cálculo analítico, simulación de elementos finitos y ensayos físicos. Para realizar los ensayos hay un paso intermedio teniendo que cambiar la hipótesis de carga uniforme a carga puntal para realizar el ensayo de flexión a 4 puntos normalizado y además cambiar a escala 1:2 para adaptarse al espacio de ensayo y ser viable económicamente. Finalmente compararé los resultados de tensión y deformación obtenidos por los tres métodos para extraer conclusiones. Sin embargo el problema de la seguridad no ha concluido, tendré que demostrar que el sistema es seguro después de que se produzca la rotura y para ello sólo dispongo de los ensayos como medio de demostración. El diseño es el resultado de la evolución de una viga tipo “I”; cuando es pretensada para obtener más resistencia, aparece el problema de pandeo lateral y éste es solucionado con una viga con sección en “T” cuya unión es resuelta con un cajeado longitudinal en la parte inferior del elemento horizontal. Las alas de éste crecen para recoger las cargas superficiales creando a su vez un punto débil en la unión que a su vez se soluciona duplicando la sección “TT” y haciendo trabajar dicho tablero de forma tan óptima como una viga continua. Dicha sección en vidrio como un único elemento pretensado es algo inédito. Además he diseñado unas escuadras metálicas en los extremos de los nervios como apoyo y placa de pretensión, así como una hendidura curva en el centro de los nervios para alojar los tirantes de acero de modo que al pretensar el tirante la placa corrija al menos la deformación por peso propio. Realizados los cambios geométricos de escala y las simplificaciones en el laminado y el adhesivo se programan la extracción de resultados desde 3 estadios diferentes: Sin pretensión y con pretensión de 750 Kg y de 1000Kg en cada nervio. Por cada estadio y por cada uno de los métodos, cálculo, simulación y ensayos, se extraen los datos de deformación y tensión en el punto medio de un nervio con el objetivo de hacer una comparación de resultados para obtener unas conclusiones, siempre en el campo de la elasticidad. Posteriormente incrementaré la carga hasta el momento de la rotura de la placa y después hasta el colapso teniendo en cuenta el tiempo y demostrando una rotura segura. El vidrio no tendrá un comportamiento plástico pero habrá sido controlado su comportamiento frágil manteniendo una carga y una deformación aceptable. ABSTRACT Over the past few years we have realized the importance of the new technologies regarding the application of glass in new buildings, especially those touristic places were the views and the heights are the reason of the visit. However, the construction systems of these glass platforms are not usually as interesting, because the laminated glass is always held by another steel substructure or even a grid-formed glass element. Throughout this thesis I am going to develop a new solution of a self-bearing element with big dimensions made out of glass, ensuring a safe solution to use as an element to walk on the air. The dream of many architects has been to create a building completely transparent, and I would like to contribute to this idea by making a glass slab as a horizontal structural element, for which we have to meet the security requirements. One of the goals is to achieve an element as transparent and slim as possible for the use in walkways of building lobbies. The glass buildings references are well known, but on the other hand the European Universities study the behaviour of the glass with different interlayers, adhesives, laminating systems, stacking, prestressed, buckling, safety, breakage and post-breakage capacity; and many other necessary aspects. The methodology followed in this thesis has been to first create a horizontal industrial prefabricated horizontal element of glass, taking into account all the concepts learned in the state of art and the investigation to be able to predimension this element. The next step will be to verify this model with an analytic calculus, a finite element modelling simulation and physical tests. To fulfil these tests there is an intermediate step, having to change the load hypothesis from a punctual one to make the test with a four points normalized deflexion, and also the scale of the sample was changed to 1:2 to adapt to the space of the test and make it economically possible. Finally, the results of tension and deformation obtained from the three methods have been compared to make the conclusions. However, the problem with safety has not concluded yet, for I will have to demonstrate that this system is safe even after its breakage, for which I can only use physical tests as a way of demonstration. The design is the result of the evolution of a typical “I” beam, which when it is prestressed to achieve more resistance, the effect of buckling overcomes, and this is solved with a “T” shaped beam, where the union is solved with a longitudinal groove on the inferior part of the horizontal element. The boards of this beam grow to cover the superficial loads, creating at the same time a weak point, which is solved by duplicating the section “TT” and therefore making this board work as optimal as a continuous beam. This glass section as a single prestressed element is unique. After the final design of the “π” glass plate was obtained and the composition of the laminated glass and interlayers has been predimensioned, the last connection elements must be contemplated. I have also designed a square steel shoe at the end of the beams, which will be the base and the prestressed board, as well as a curved slot in the centre of the nerves to accommodate the steel braces so that when this brace prestresses the board, at least the deformation due to its self-weight will be amended. Once I made the geometric changes of the scale and the simplifications on the laminating and the adhesive, the extraction on results overcomes from three different stages: without any pretension, with a pretension of 750 kg and with a pretension of 1000 kg on each rib. For each stage and for each one of the methods, calculus, simulation and tests, the deformation datum were extracted to obtain the conclusions, always in the field of the elasticity. Afterwards, I will increase the load until the moment of breakage of this board, and then until the collapse of the element, taking into account the time spent and demonstrating a safe breakage. The glass will not have a plastic behaviour, but its brittle behaviour has been controlled, keeping an acceptable load and deflection.

Flow and fracture behaviour of high performance alloys

Based on our needs, that is to say, through precise simulation of the impact phenomena that may occur inside a jet engine turbine with an explicit non-linear finite element code, four new material models are postulated. Each one of is calibrated for four high-performance alloys that can be encountered in a modern jet engine. A new uncoupled material model for high strain and ballistic is proposed. Based on a Johnson-Cook type model, the proposed formulation introduces the effect of the third deviatoric invariant by means of three different Lode angle dependent functions. The Lode dependent functions are added to both plasticity and failure models. The postulated model is calibrated for a 6061-T651 aluminium alloy with data taken from the literature. The fracture pattern predictability of the JCX material model is shown performing numerical simulations of various quasi-static and dynamic tests. As an extension of the above-mentioned model, a modification in the thermal softening behaviour due to phase transformation temperatures is developed (JCXt). Additionally, a Lode angle dependent flow stress is defined. Analysing the phase diagram and high temperature tests performed, phase transformation temperatures of the FV535 stainless steel are determined. The postulated material model constants for the FV535 stainless steel are calibrated. A coupled elastoplastic-damage material model for high strain and ballistic applications is presented (JCXd). A Lode angle dependent function is added to the equivalent plastic strain to failure definition of the Johnson-Cook failure criterion. The weakening in the elastic law and in the Johnson-Cook type constitutive relation implicitly introduces the Lode angle dependency in the elastoplastic behaviour. The material model is calibrated for precipitation hardened Inconel 718 nickel-base superalloy. The combination of a Lode angle dependent failure criterion with weakened constitutive equations is proven to predict fracture patterns of the mechanical tests performed and provide reliable results. A transversely isotropic material model for directionally solidified alloys is presented. The proposed yield function is based a single linear transformation of the stress tensor. The linear operator weighs the degree of anisotropy of the yield function. The elastic behaviour, as well as the hardening, are considered isotropic. To model the hardening, a Johnson-Cook type relation is adopted. A material vector is included in the model implementation. The failure is modelled with the Cockroft-Latham failure criterion. The material vector allows orienting the reference orientation in any other that the user may need. The model is calibrated for the MAR-M 247 directionally solidified nickel-base superalloy.

Flow and fracture behaviour of FV535 steel at different triaxialities, strain rates and temperatures

The new generation jet engines operate at highly demanding working conditions. Such conditions need very precise design which implies an exhaustive study of the engine materials and behaviour in their extreme working conditions. With this purpose, this work intends to describe a numerically-based calibration of the widely-used Johnson–Cook fracture model, as well as its validation through high temperature ballistic impact tests. To do so, a widely-used turbine casing material is studied. This material is the Firth Vickers 535 martensitic stainless steel. Quasi-static tensile tests at various temperatures in a universal testing machine, as well as dynamic tests in a Split Hopkinson Pressure Bar, are carried out at different triaxialities. Using ABAQUS/Standard and LS-DYNA numerical codes, experimental data are matched. This method allows the researcher to obtain critical data of equivalent plastic strain and triaxility, which allows for more precise calibration of the Johnson–Cook fracture model. Such enhancement allows study of the fracture behaviour of the material across its usage temperature range.

Mechanical behaviour at high temperature of alkali-activated aluminosilicates (geopolymers)

This study was designed to determine the effect of temperature on the mechanical strength (in both in vivo and post-exposure trials) of two alkaline cements (without OPC): (a) 100% fly ash (FA) and (b) 85% FA + 15% bauxite, the activated alkaline solution used was 85% 10-M NaOH + 15% sodium silicate. A Type I 42.5 R Portland cement was used as a control. Two series of trials were conducted: (i) in vivo trials in which bending and compressive strength, fracture toughness and modulus of elasticity were determined at different temperatures; and (ii) post-firing trials, assessing residual bending and compres-sive strength after a 1-h exposure to high temperatures and subsequent cooling. The findings showed that from 25 to 600 C, irrespective of the type of test (in vivo or post-firing), compressive mechanical strength rose, with the specimens exhibiting elastic behaviour and consequently brittle failure. At tem-peratures of over 600 C, behaviour differed depending on the type of test: (i) in the in vivo trials the high temperature induced pseudo-plastic strain and a decline in mechanical strength that did not necessarily entail specimen failure; (ii) in the post-firing trials, compressive strength rose.