Formation energy of vacancies in FeCr alloys: Dependence on Cr concentration

A modified version of the concentration-dependent model (CDM) potential (A. Caro et al., Phys. Rev. Lett. 95 (2005) 075702) [1] has been developed to study defects in Fe–Cr for different Crconcentrations. A comparison between this new potential and DFT results for a variety of point defect configurations is performed in order to test its reliability for radiation damage studies. The effect of Crconcentration on the vacancyformationenergy in Fe–Cr alloys is analyzed in detail. This study shows a linear dependence of the vacancyformationenergy on Crconcentration for values above 6% of Cr. However, the formationenergy deviates from the linear interpolation in the region below 6% Crconcentration. In order to understand this behavior, the influence of the relative positions between Cr atoms and vacant sites on the vacancyformationenergy has been studied.

Influence of termal fluctuations in radiation damage cascade production and defect dynamics in tungsten

The detailed study of the deterioration suffered by the materials of the components of a nuclear facility, in particular those forming part of the reactor core, is a topic of great interest which importance derives in large technological and economic implications. Since changes in the atomic-structural properties of relevant components pose a risk to the smooth operation with clear consequences for security and life of the plant, controlling these factors is essential in any development of engineering design and implementation. In recent times, tungsten has been proposed as a structural material based on its good resistance to radiation, but still needs to be done an extensive study on the influence of temperature on the behavior of this material under radiation damage. This work aims to contribute in this regard. Molecular Dynamics (MD) simulations were carried out to determine the influence of temperature fluctuations on radiation damage production and evolution in Tungsten. We have particularly focused our study in the dynamics of defect creation, recombination, and diffusion properties. PKA energies were sampled in a range from 5 to 50 KeV. Three different temperature scenarios were analyzed, from very low temperatures (0-200K), up to high temperature conditions (300-500 K). We studied the creation of defects, vacancies and interstitials, recombination rates, diffusion properties, cluster formation, their size and evolution. Simulations were performed using Lammps and the Zhou EAM potential for W

Electronic damage in quartz (c-SiO2) by MeV ion irradiations: Potentiality for optical waveguiding applications

The damage induced on quartz (c-SiO2) by heavy ions (F, O, Br) at MeV energies, where electronic stopping is dominant, has been investigated by RBS/C and optical methods. The two techniques indicate the formation of amorphous layers with an isotropic refractive index (n = 1.475) at fluences around 1014 cm−2 that are associated to electronic mechanisms. The kinetics of the process can be described as the superposition of linear (possibly initial Poisson curve) and sigmoidal (Avrami-type) contributions. The coexistence of the two kinetic regimes may be associated to the differential roles of the amorphous track cores and preamorphous halos. By using ions and energies whose maximum stopping power lies inside the crystal (O at 13 MeV, F at 15 MeV and F at 30 MeV) buried amorphous layer are formed and optical waveguides at the sample surface have been generated.

Detailed damage mechanisms assessment in composite materials by means of X-ray tomography

This research focused on the evaluation of damage formation on ±45º carbon fiber laminates subjected to tensile tests. The damage was evaluated by means of X-ray tomography. A high density of cracks developed during the plateau of the stress-strain curve and were qualitatively analyzed, showing that the inner plies eventually developed a higher crack concentration than the outer plies. Delamination started to occur in the outermost ply interface when the slope after the plateau of the stress-strain curve began to increase.

X-ray microtomography analysis of the damage micromechanisms in 3D woven composites under low-velocity impact

3D woven composites reinforced with either S2 glass, carbon or a hybrid combination of both and containing either polyethylene or carbon z-yarns were tested under low-velocity impact. Different impact energies (in the range of 21–316 J) were used and the mechanical response (in terms of the impact strength and energy dissipated) was compared with that measured in high-performance, albeit standard, 2D laminates. It was found that the impact strength in both 2D and 3D materials was mainly dependent on the in-plane fiber fracture. Conversely, the energy absorption capability was primarily influenced by the presence of z-yarns, having the 3D composites dissipated over twice the energy than the 2D laminates, irrespective of their individual characteristics (fiber type, compaction degree, porosity, etc.). X-ray microtomography revealed that this improvement was due to the z-yarns, which delayed delamination and maintained the structural integrity of the laminate, promoting energy dissipation by tow splitting, intensive fiber breakage under the tup and formation of a plug by out-of-plane shear.

Assessment of expected damage on buildings subjected to Lorca earthquake through an energy-based seismic index method and nonlinear dynamic response analyses

The city of Lorca (Spain) was hit on May 11th, 2011, by two consecutive earth-quakes of magnitudes 4.6 and 5.2 Mw, causing casualties and important damage in buildings. Many of the damaged structures were reinforced concrete frames with wide beams. This study quantifies the expected level of damage on this structural type in the case of the Lorca earth-quake by means of a seismic index Iv that compares the energy input by the earthquake with the energy absorption/dissipation capacity of the structure. The prototype frames investigated represent structures designed in two time periods (1994–2002 and 2003–2008), in which the applicable codes were different. The influence of the masonry infill walls and the proneness of the frames to concentrate damage in a given story were further investigated through nonlinear dynamic response analyses. It is found that (1) the seismic index method predicts levels of damage that range from moderate/severe to complete collapse; this prediction is consistent with the observed damage; (2) the presence of masonry infill walls makes the structure very prone to damage concentration and reduces the overall seismic capacity of the building; and (3) a proper hierarchy of strength between beams and columns that guarantees the formation of a strong column-weak beam mechanism (as prescribed by seismic codes), as well as the adoption of counter-measures to avoid the negative interaction between non-structural infill walls and the main frame, would have reduced the level of damage from Iv=1 (collapse) to about Iv=0.5 (moderate/severe damage)

Shake-table tests of a reinforced concrete frame designed following modern codes: seismic performance and damage evaluation

This paper presents shake-table tests conducted on a two-fifths-scale reinforced concrete frame representing a conventional construction design under current building code provisions in the Mediterranean area. The structure was subjected to a sequence of dynamic tests including free vibrations and four seismic simulations in which a historical ground motion record was scaled to levels of increasing intensity until collapse. Each seismic simulation was associated with a different level of seismic hazard, representing very frequent, frequent, rare and very rare earthquakes. The structure remained basically undamaged and within the inter-story drift limits of the "immediate occupancy" performance level for the very frequent and frequent earthquakes. For the rare earthquake, the specimen sustained significant damage with chord rotations of up to 28% of its ultimate capacity and approached the upper bound limit of inter-story drift associated with "life safety". The specimen collapsed at the beginning of the "very rare" seismic simulation. Besides summarizing the experimental program, this paper evaluates the damage quantitatively at the global and local levels in terms of chord rotation and other damage indexes, together with the energy dissipation demands for each level of seismic hazard. Further, the ratios of column-to-beam moment capacity recommended by Eurocode 8 and ACI-318 to guarantee the formation of a strong column-weak beam mechanism are examined.

A simplified spectral approachfor impedance-based damage identification of frp-strengthened rc beams

Hoy en día, el refuerzo y reparación de estructuras de hormigón armado mediante el pegado de bandas de polímeros reforzados con fibras (FRP) se emplea cada vez con más frecuencia a causa de sus numerosas ventajas. Sin embargo, las vigas reforzadas con esta técnica pueden experimentar un modo de fallo frágil a causa del despegue repentino de la banda de FRP a partir de una fisura intermedia. A pesar de su importancia, el número de trabajos que abordan el estudio de este mecanismo de fallo y su monitorización es muy limitado. Por ello, el desarrollo de metodologías capaces de monitorizar a largo plazo la adherencia de este refuerzo a las estructuras de hormigón e identificar cuándo se inicia el despegue de la banda constituyen un importante desafío a abordar. El principal objetivo de esta tesis es la implementación de una metodología fiable y efectiva, capaz de detectar el despegue de una banda de FRP en una viga de hormigón armado a partir de una fisura intermedia. Para alcanzar este objetivo se ha implementado un procedimiento de calibración numérica a partir de ensayos experimentales. Para ello, en primer lugar, se ha desarrollado un modelo numérico unidimensional simple y no costoso representativo del comportamiento de este tipo vigas de hormigón reforzadas con FRP, basado en un modelo de fisura discreta para el hormigón y el método de elementos espectrales. La formación progresiva de fisuras a flexion y el consiguiente despegue en la interface entre el hormigón y el FRP se formulan mediante la introducción de un nuevo elemento capaz de representar ambos fenómenos simultáneamente sin afectar al procedimiento numérico. Además, con el modelo propuesto, se puede obtener de una forma sencilla la respuesta dinámica en altas frecuencias de este tipo de estructuras, lo cual puede hacer muy útil su uso como herramienta de diagnosis y detección del despegue en su fase inicial mediante una monitorización de la variación de las características dinámicas locales de la estructura. Un método de evaluación no destructivo muy prometedor para la monitorización local de las estructuras es el método de la impedancia usando sensores-actuadores piezoeléctricos (PZT). La impedancia eléctrica de los sensores PZT se puede relacionar con la impedancia mecánica de las estructuras donde se encuentran adheridos Ya que la impedancia mecánica de una estructura se verá afectada por su deterioro, se pueden implementar indicadores de daño mediante una comparación del espectro de admitancia (inversa de la impedancia) a lo largo de distintas etapas durante el periodo de servicio de una estructura. Cualquier cambio en el espectro se podría interpretar como una variación en la integridad de la estructura. La impedancia eléctrica se mide a altas frecuencias con lo cual esta metodología debería ser muy sensible a la detección de estados de daño incipiente local, tal como se desea en la aplicación de este trabajo. Se ha implementado un elemento espectral PZT-FRP como extensión del modelo previamente desarrollado, con el objetivo de poder calcular numéricamente la impedancia eléctrica de sensores PZT adheridos a bandas de FRP sobre una viga de hormigón armado. El modelo, combinado con medidas experimentales captadas mediante sensores PZT, se implementa en el marco de una metodología de calibración de modelos para detectar cuantitativamente el despegue en la interfase entre una banda de FRP y una viga de hormigón. El procedimiento de optimización se resuelve empleando el método del enjambre cooperativo con un algoritmo bagging. Los resultados muestran una gran aproximación en la estimación del daño para el problema propuesto. Adicionalmente, se ha desarrollado también un método adaptativo para el mallado de elementos espectrales con el objetivo de localizar las zonas dañadas a partir de los resultados experimentales, el cual contribuye a aumentar la robustez y efectividad del método propuesto a la hora de identificar daños incipientes en su aparición inicial. Finalmente, se ha llevado a cabo un procedimiento de optimización multi-objetivo para detectar el despegue inicial en una viga de hormigón a escala real reforzada con FRP a partir de las impedancias captadas con una red de sensores PZT instrumentada a lo largo de la longitud de la viga. Cada sensor aporta los datos para definir cada una de las funciones objetivo que definen el procedimiento. Combinando el modelo previo de elementos espectrales con un algoritmo PSO multi-objetivo el procedimiento de detección de daño resultante proporciona resultados satisfactorios considerando la escala de la estructura y todas las incertidumbres características ligadas a este proceso. Los resultados obtenidos prueban la viabilidad y capacidad de los métodos antes mencionados y también su potencial en aplicaciones reales. Abstract Nowadays, the external bonding of fibre reinforced polymer (FRP) plates or sheets is increasingly used for the strengthening and retrofitting of reinforced concrete (RC) structures due to its numerous advantages. However, this kind of strengthening often leads to brittle failure modes being the most dominant failure mode the debonding induced by an intermediate crack (IC). In spite of its importance, the number of studies regarding the IC debonding mechanism and bond health monitoring is very limited. Methodologies able to monitor the long-term efficiency of bonding and successfully identify the initiation of FRP debonding constitute a challenge to be met. The main purpose of this thesisis the implementation of a reliable and effective methodology of damage identification able to detect intermediate crack debonding in FRP-strengthened RC beams. To achieve this goal, a model updating procedure based on numerical simulations and experimental tests has been implemented. For it, firstly, a simple and non-expensive one-dimensional model based on the discrete crack approach for concrete and the spectral element method has been developed. The progressive formation of flexural cracks and subsequent concrete-FRP interfacial debonding is formulated by the introduction of a new element able to represent both phenomena simultaneously without perturbing the numerical procedure. Furthermore, with the proposed model, high frequency dynamic response for these kinds of structures can also be obtained in a very simple and non-expensive way, which makes this procedure very useful as a tool for diagnoses and detection of debonding in its initial stage by monitoring the change in local dynamic characteristics. One very promising active non-destructive evaluation method for local monitoring is impedance-based structural health monitoring(SHM)using piezoelectric ceramic (PZT) sensor-actuators. The electrical impedance of the PZT can be directly related to the mechanical impedance of the host structural component where the PZT transducers are attached. Since the structural mechanical impedance will be affected by the presence of structural damage, comparisons of admittance (inverse of impedance) spectra at various times during the service period of the structure can be used as damage indicator. Any change in the spectra might be an indication of a change in the structural integrity. The electrical impedance is measured at high frequencies with which this methodology appears to be very sensitive to incipient damage in structural systems as desired for our application. Abonded-PZT-FRP spectral beam element approach based on an extension of the previous discrete crack approach is implemented in the calculation of the electrical impedance of the PZT transducer bonded to the FRP plates of a RC beam. This approach in conjunction with the experimental measurements of PZT actuator-sensors mounted on the structure is used to present an updating methodology to quantitatively detect interfacial debonding between a FRP strip and the host RC structure. The updating procedure is solved by using an ensemble particle swarm optimization approach with abagging algorithm, and the results demonstrate a big improvement for the performance and accuracy of the damage detection in the proposed problem. Additionally, an adaptive strategy of spectral element mesh has been also developed to detect damage location with experimental results, which shows the robustness and effectiveness of the proposed method to identify initial and incipient damages at its early stage. Lastly, multi-objective optimization has been carried out to detect debonding damage in a real scale FRP-strengthened RC beam by using impedance signatures. A net of PZT sensors is distributed along the beam to construct impedance-based multiple objectives under gradually induced damage scenario. By combining the spectral element model presented previously and an ensemble multi-objective PSO algorithm, the implemented damage detection process yields satisfactory predictions considering the scale and uncertainties of the structure. The obtained results prove the feasibility and capability of the aforementioned methods and also their potentials in real engineering applications.

Atomistic modeling of Ge damage accumulation, amorphization and solid phase epitaxial regrowth

En los últimos años, el Ge ha ganado de nuevo atención con la finalidad de ser integrado en el seno de las existentes tecnologías de microelectrónica. Aunque no se le considera como un canddato capaz de reemplazar completamente al Si en el futuro próximo, probalemente servirá como un excelente complemento para aumentar las propiedades eléctricas en dispositivos futuros, especialmente debido a su alta movilidad de portadores. Esta integración requiere de un avance significativo del estado del arte en los procesos de fabricado. Técnicas de simulación, como los algoritmos de Monte Carlo cinético (KMC), proporcionan un ambiente atractivo para llevar a cabo investigación y desarrollo en este campo, especialmente en términos de costes en tiempo y financiación. En este estudio se han usado, por primera vez, técnicas de KMC con el fin entender el procesado “front-end” de Ge en su fabricación, específicamente la acumulación de dañado y amorfización producidas por implantación iónica y el crecimiento epitaxial en fase sólida (SPER) de las capas amorfizadas. Primero, simulaciones de aproximación de clisiones binarias (BCA) son usadas para calcular el dañado causado por cada ión. La evolución de este dañado en el tiempo se simula usando KMC sin red, o de objetos (OKMC) en el que sólamente se consideran los defectos. El SPER se simula a través de una aproximación KMC de red (LKMC), siendo capaz de seguir la evolución de los átomos de la red que forman la intercara amorfo/cristalina. Con el modelo de amorfización desarrollado a lo largo de este trabajo, implementado en un simulador multi-material, se pueden simular todos estos procesos. Ha sido posible entender la acumulación de dañado, desde la generación de defectos puntuales hasta la formación completa de capas amorfas. Esta acumulación ocurre en tres regímenes bien diferenciados, empezando con un ritmo lento de formación de regiones de dañado, seguido por una rápida relajación local de ciertas áreas en la fase amorfa donde ambas fases, amorfa y cristalina, coexisten, para terminar en la amorfización completa de capas extensas, donde satura el ritmo de acumulación. Dicha transición ocurre cuando la concentración de dañado supera cierto valor límite, el cual es independiente de las condiciones de implantación. Cuando se implantan los iones a temperaturas relativamente altas, el recocido dinámico cura el dañado previamente introducido y se establece una competición entre la generación de dañado y su disolución. Estos efectos se vuelven especialmente importantes para iones ligeros, como el B, el cual crea dañado más diluido, pequeño y distribuido de manera diferente que el causado por la implantación de iones más pesados, como el Ge. Esta descripción reproduce satisfactoriamente la cantidad de dañado y la extensión de las capas amorfas causadas por implantación iónica reportadas en la bibliografía. La velocidad de recristalización de la muestra previamente amorfizada depende fuertemente de la orientación del sustrato. El modelo LKMC presentado ha sido capaz de explicar estas diferencias entre orientaciones a través de un simple modelo, dominado por una única energía de activación y diferentes prefactores en las frecuencias de SPER dependiendo de las configuraciones de vecinos de los átomos que recristalizan. La formación de maclas aparece como una consecuencia de esta descripción, y es predominante en sustratos crecidos en la orientación (111)Ge. Este modelo es capaz de reproducir resultados experimentales para diferentes orientaciones, temperaturas y tiempos de evolución de la intercara amorfo/cristalina reportados por diferentes autores. Las parametrizaciones preliminares realizadas de los tensores de activación de tensiones son también capaces de proveer una buena correlación entre las simulaciones y los resultados experimentales de velocidad de SPER a diferentes temperaturas bajo una presión hidrostática aplicada. Los estudios presentados en esta tesis han ayudado a alcanzar un mejor entendimiento de los mecanismos de producción de dañado, su evolución, amorfización y SPER para Ge, además de servir como una útil herramienta para continuar el trabajo en este campo. In the recent years, Ge has regained attention to be integrated into existing microelectronic technologies. Even though it is not thought to be a feasible full replacement to Si in the near future, it will likely serve as an excellent complement to enhance electrical properties in future devices, specially due to its high carrier mobilities. This integration requires a significant upgrade of the state-of-the-art of regular manufacturing processes. Simulation techniques, such as kinetic Monte Carlo (KMC) algorithms, provide an appealing environment to research and innovation in the field, specially in terms of time and funding costs. In the present study, KMC techniques are used, for the first time, to understand Ge front-end processing, specifically damage accumulation and amorphization produced by ion implantation and Solid Phase Epitaxial Regrowth (SPER) of the amorphized layers. First, Binary Collision Approximation (BCA) simulations are used to calculate the damage caused by every ion. The evolution of this damage over time is simulated using non-lattice, or Object, KMC (OKMC) in which only defects are considered. SPER is simulated through a Lattice KMC (LKMC) approach, being able to follow the evolution of the lattice atoms forming the amorphous/crystalline interface. With the amorphization model developed in this work, implemented into a multi-material process simulator, all these processes can be simulated. It has been possible to understand damage accumulation, from point defect generation up to full amorphous layers formation. This accumulation occurs in three differentiated regimes, starting at a slow formation rate of the damage regions, followed by a fast local relaxation of areas into the amorphous phase where both crystalline and amorphous phases coexist, ending in full amorphization of extended layers, where the accumulation rate saturates. This transition occurs when the damage concentration overcomes a certain threshold value, which is independent of the implantation conditions. When implanting ions at relatively high temperatures, dynamic annealing takes place, healing the previously induced damage and establishing a competition between damage generation and its dissolution. These effects become specially important for light ions, as B, for which the created damage is more diluted, smaller and differently distributed than that caused by implanting heavier ions, as Ge. This description successfully reproduces damage quantity and extension of amorphous layers caused by means of ion implantation reported in the literature. Recrystallization velocity of the previously amorphized sample strongly depends on the substrate orientation. The presented LKMC model has been able to explain these differences between orientations through a simple model, dominated by one only activation energy and different prefactors for the SPER rates depending on the neighboring configuration of the recrystallizing atoms. Twin defects formation appears as a consequence of this description, and are predominant for (111)Ge oriented grown substrates. This model is able to reproduce experimental results for different orientations, temperatures and times of evolution of the amorphous/crystalline interface reported by different authors. Preliminary parameterizations for the activation strain tensors are able to also provide a good match between simulations and reported experimental results for SPER velocities at different temperatures under the appliance of hydrostatic pressure. The studies presented in this thesis have helped to achieve a greater understanding of damage generation, evolution, amorphization and SPER mechanisms in Ge, and also provide a useful tool to continue research in this field.