MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion

In this work, we introduce the Object Kinetic Monte Carlo (OKMC) simulator MMonCa and simulate the defect evolution in three different materials. We start by explaining the theory of OKMC and showing some details of how such theory is implemented by creating generic structures and algorithms in the objects that we want to simulate. Then we successfully reproduce simulated results for defect evolution in iron, silicon and tungsten using our simulator and compare with available experimental data and similar simulations. The comparisons validate MMonCa showing that it is powerful and flexible enough to be customized and used to study the damage evolution of defects in a wide range of solid materials.

Evolution of artificial defects during shape rolling

Very often defects are present in rolled products. For wire rods, defects are very deleterious since the wire rods are generally used directly in various applications. For this reason, the market nowadays requires wire rods to be completely defect-free. Any wire with defects must be rejected as scrap which is very costly for the production mill. Thus, it is very important to study the formation and evolution of defects during wire rod rolling in order to better understand and minimize the problem, at the same time improving quality of the wire rods and reducing production costs. The present work is focused on the evolution of artificial defects during rolling. Longitudinal surface defects are studied during shape rolling of an AISI M2 high speed steel and a longitudinal central inner defect is studied in an AISI 304L austenitic stainless steel during ultra-high-speed wire rod rolling. Experimental studies are carried out by rolling short rods prepared with arteficial defects. The evolution of the defects is characterised and compared to numerical analyses. The comparison shows that surface defects generally reduce quicker in the experiments than predicted by the simulations whereas a good agreement is generally obtained for the central defect.

Building intuition of iron evolution during solar cell processing through analysis of different process models

An important aspect of Process Simulators for photovoltaics is prediction of defect evolution during device fabrication. Over the last twenty years, these tools have accelerated process optimization, and several Process Simulators for iron, a ubiquitous and deleterious impurity in silicon, have been developed. The diversity of these tools can make it difficult to build intuition about the physics governing iron behavior during processing. Thus, in one unified software environment and using self-consistent terminology, we combine and describe three of these Simulators. We vary structural defect distribution and iron precipitation equations to create eight distinct Models, which we then use to simulate different stages of processing. We find that the structural defect distribution influences the final interstitial iron concentration ([Fe-i]) more strongly than the iron precipitation equations. We identify two regimes of iron behavior: (1) diffusivity-limited, in which iron evolution is kinetically limited and bulk [Fe-i] predictions can vary by an order of magnitude or more, and (2) solubility-limited, in which iron evolution is near thermodynamic equilibrium and the Models yield similar results. This rigorous analysis provides new intuition that can inform Process Simulation, material, and process development, and it enables scientists and engineers to choose an appropriate level of Model complexity based on wafer type and quality, processing conditions, and available computation time.

Liquid crystal beads constrained on thin cellulosic fibers: Electric field induced microrotors and N-I transition

We directly visualize the response of nematic liquid crystal drops of toroidal topology threaded in cellulosic fibers, suspended in air, to an AC electric field and at different temperatures over the N-I transition. This new liquid crystal system can exhibit non-trivial point defects, which can be energetically unstable against expanding into ring defects depending on the fiber constraining geometries. The director anchoring tangentially near the fiber surface and homeotropically at the air interface makes a hybrid shell distribution that in turn causes a ring disclination line around the main axis of the fiber at the center of the droplet. Upon application of an electric field, E, the disclination ring first expands and moves along the fiber main axis, followed by the appearance of a stable "spherical particle" object orbiting around the fiber at the center of the liquid crystal drop. The rotation speed of this particle was found to vary linearly with the applied voltage. This constrained liquid crystal geometry seems to meet the essential requirements in which soliton-like deformations can develop and exhibit stable orbiting in three dimensions upon application of an external electric field. On changing the temperature the system remains stable and allows the study of the defect evolution near the nematic-isotropic transition, showing qualitatively different behaviour on cooling and heating processes. The necklaces of such liquid crystal drops constitute excellent systems for the study of topological defects and their evolution and open new perspectives for application in microelectronics and photonics.

4H silicon carbide particle detectors: study of the defects induced by high energy neutron irradiation

During the last decade advances in the field of sensor design and improved base materials have pushed the radiation hardness of the current silicon detector technology to impressive performance. It should allow operation of the tracking systems of the Large Hadron Collider (LHC) experiments at nominal luminosity (1034 cm-2s-1) for about 10 years. The current silicon detectors are unable to cope with such an environment. Silicon carbide (SiC), which has recently been recognized as potentially radiation hard, is now studied. In this work it was analyzed the effect of high energy neutron irradiation on 4H-SiC particle detectors. Schottky and junction particle detectors were irradiated with 1 MeV neutrons up to fluence of 1016 cm-2. It is well known that the degradation of the detectors with irradiation, independently of the structure used for their realization, is caused by lattice defects, like creation of point-like defect, dopant deactivation and dead layer formation and that a crucial aspect for the understanding of the defect kinetics at a microscopic level is the correct identification of the crystal defects in terms of their electrical activity. In order to clarify the defect kinetic it were carried out a thermal transient spectroscopy (DLTS and PICTS) analysis of different samples irradiated at increasing fluences. The defect evolution was correlated with the transport properties of the irradiated detector, always comparing with the un-irradiated one. The charge collection efficiency degradation of Schottky detectors induced by neutron irradiation was related to the increasing concentration of defects as function of the neutron fluence.

MMonCa: A flexible and powerful new Kinetic Monte Carlo simulator

Kinetic Monte Carlo (KMC) is a widely used technique to simulate the evolution of radiation damage inside solids. Despite de fact that this technique was developed several decades ago, there is not an established and easy to access simulating tool for researchers interested in this field, unlike in the case of molecular dynamics or density functional theory calculations. In fact, scientists must develop their own tools or use unmaintained ones in order to perform these types of simulations. To fulfil this need, we have developed MMonCa, the Modular Monte Carlo simulator. MMonCa has been developed using professional C++ programming techniques and has been built on top of an interpreted language to allow having a powerful yet flexible, robust but customizable and easy to access modern simulator. Both non lattice and Lattice KMC modules have been developed. We will present in this conference, for the first time, the MMonCa simulator. Along with other (more detailed) contributions in this meeting, the versatility of MMonCa to study a number of problems in different materials (particularly, Fe and W) subject to a wide range of conditions will be shown. Regarding KMC simulations, we have studied neutron-generated cascade evolution in Fe (as a model material). Starting with a Frenkel pair distribution we have followed the defect evolution up to 450 K. Comparison with previous simulations and experiments shows excellent agreement. Furthermore, we have studied a more complex system (He-irradiated W:C) using a previous parametrization [1]. He-irradiation at 4 K followed by isochronal annealing steps up to 500 K has been simulated with MMonCa. The He energy was 400 eV or 3 keV. In the first case, no damage is associated to the He implantation, whereas in the second one, a significant Frenkel pair concentration (evolving into complex clusters) is associated to the He ions. We have been able to explain He desorption both in the absence and in the presence of Frenkel pairs and we have also applied MMonCa to high He doses and fluxes at elevated temperatures. He migration and trapping dominate the kinetics of He desorption. These processes will be discussed and compared to experimental results. [1] C.S. Becquart et al. J. Nucl. Mater. 403 (2010) 75

Effect of ion flux on helium retention in helium-irradiated tungsten

Helium retention in irradiated tungsten leads to swelling, pore formation, sample exfoliation and embrittlement with deleterious consequences in many applications. In particular, the use of tungsten in future nuclear fusion plants is proposed due to its good refractory properties. However, serious concerns about tungsten survivability stems from the fact that it must withstand severe irradiation conditions. In magnetic fusion as well as in inertial fusion (particularly with direct drive targets), tungsten components will be exposed to low and high energy ion (helium) irradiation, respectively. A common feature is that the most detrimental situations will take place in pulsed mode, i.e., high flux irradiation. There is increasing evidence on a correlation between a high helium flux and an enhancement of detrimental effects on tungsten. Nevertheless, the nature of these effects is not well understood due to the subtleties imposed by the exact temperature profile evolution, ion energy, pulse duration, existence of impurities and simultaneous irradiation with other species. Physically based Kinetic Monte Carlo is the technique of choice to simulate the evolution of radiation-induced damage inside solids in large temporal and space scales. We have used the recently developed code MMonCa (Modular Monte Carlo simulator), presented in this conference for the first time, to study He retention (and in general defect evolution) in tungsten samples irradiated with high intensity helium pulses. The code simulates the interactions among a large variety of defects and impurities (He and C) during the irradiation stage and the subsequent annealing steps. In addition, it allows us to vary the sample temperature to follow the severe thermo-mechanical effects of the pulses. In this work we will describe the helium kinetics for different irradiation conditions. A competition is established between fast helium cluster migration and trapping at large defects, being the temperature a determinant factor. In fact, high temperatures (induced by the pulses) are responsible for large vacancy cluster formation and subsequent additional trapping with respect to low flux irradiation.

Effect of ion flux on helium retention in helium-irradiated tungsten

Helium retention in irradiated tungsten leads to swelling, pore formation, sample exfoliation and embrittlement with deleterious consequences in many applications. In particular, the use of tungsten in future nuclear fusion plants is proposed due to its good refractory properties. However, serious concerns about tungsten survivability stems from the fact that it must withstand severe irradiation conditions. In magnetic fusion as well as in inertial fusion (particularly with direct drive targets), tungsten components will be exposed to low and high energy ion irradiation (helium), respectively. A common feature is that the most detrimental situations will take place in pulsed mode, i.e., high flux irradiation. There is increasing evidence of a correlation between a high helium flux and an enhancement of detrimental effects on tungsten. Nevertheless, the nature of these effects is not well understood due to the subtleties imposed by the exact temperature profile evolution, ion energy, pulse duration, existence of impurities and simultaneous irradiation with other species. Object Kinetic Monte Carlo is the technique of choice to simulate the evolution of radiation-induced damage inside solids in large temporal and space scales. We have used the recently developed code MMonCa (Modular Monte Carlo simulator), presented at COSIRES 2012 for the first time, to study He retention (and in general defect evolution) in tungsten samples irradiated with high intensity helium pulses. The code simulates the interactions among a large variety of defects and during the irradiation stage and the subsequent annealing steps. The results show that the pulsed mode leads to significantly higher He retention at temperatures higher than 700 K. In this paper we discuss the process of He retention in terms of trap evolution. In addition, we discuss the implications of these findings for inertial fusion.

In situ transmission electron microscopy ion irradiations of model iron-chromium alloys

Iron-chromium alloys are used as a model to study the microstructural evolution of defects in irradiated structural steel components of a nuclear reactor. We examine the effects of temperature and chromium concentration on the defect evolution and segregation behavior in the early stages of damage. In situ irradiations are conducted in a transmission electron microscope (TEM) at 300°C and 450°C with 150keV iron ions in single crystal Fe14Cr and Fe19Cr bicrystal to doses of 2E15 ions/cm^2. The microstructures resulting from annealing and irradiation of the alloy are characterized by analysis of TEM micrographs and diffraction patterns and compared with those of irradiated pure iron. We found the irradiation temperature to have little effect on the microstructural development. We also found that the presence of chromium in the sample leads to defect populations with small average loop size and no extended or nested loop structures, in contrast to the populations of large extended loops seen in irradiated pure iron. A very weak dependence was found on the specific chromium content of the alloy. Chromium was shown to suppress defect growth by inhibiting defect mobility in the alloy. While defects in pure iron are highly mobile and able to grow, those in the FeCr alloys remained small and relatively motionless due to the pinning effect of the chromium.

Numerical modeling and experimental validation of the recrystallization behaviour in the extrusion of 6XXX aluminum alloys

The microstructure of 6XXX aluminum alloys deeply affects mechanical, crash, corrosion and aesthetic properties of extruded profiles. Unfortunately, grain structure evolution during manufacturing processes is a complex phenomenon because several process and material parameters such as alloy chemical composition, temperature, extrusion speed, tools geometries, quenching and thermal treatment parameters affect the grain evolution during the manufacturing process. The aim of the present PhD thesis was the analysis of the recrystallization kinetics during the hot extrusion of 6XXX aluminum alloys and the development of reliable recrystallization models to be used in FEM codes for the microstructure prediction at a die design stage. Experimental activities have been carried out in order to acquire data for the recrystallization models development, validation and also to investigate the effect of process parameters and die design on the microstructure of the final component. The experimental campaign reported in this thesis involved the extrusion of AA6063, AA6060 and AA6082 profiles with different process parameters in order to provide a reliable amount of data for the models validation. A particular focus was made to investigate the PCG defect evolution during the extrusion of medium-strength alloys such as AA6082. Several die designs and process conditions were analysed in order to understand the influence of each of them on the recrystallization behaviour of the investigated alloy. From the numerical point of view, innovative models for the microstructure prediction were developed and validated over the extrusion of industrial-scale profiles with complex geometries, showing a good matching in terms of the grain size and surface recrystallization prediction. The achieved results suggest the reliability of the developed models and their application in the industrial field for process and material properties optimization at a die-design stage.

Stoichiometry dependence of the evolution of the irradiated-induced defect clusters in lanthanum-doped ceria

To study the stoichiometry dependence of irradiation e ects in fluorite-type mixed oxide nuclear fuel (UPuO2), ion implantation in La doped ceria was used. Cerium dioxide single crystals with 0 mol%, 5 mol% and 25 mol% La concentration were irradiated with 1 MeV Kr ions at 800 C. In-situ transmission electron microscope (TEM) was utilized to observe the the damage process and defects created by the ion beam irradiation. Dislocation loops were observed after irradiation and were determined to be on {111} planes, but not on {220} or {200} planes. Ab substantial difference in the average size of dislocation loops for 0 %, 5% and 25% cases was observed at several doses.The growth rate of dislocation loops and the oxygen vacancy di usivity were found to be inversely correlated.

Selection methods regulate evolution of cooperation in digital evolution.

A key, yet often neglected, component of digital evolution and evolutionary models is the 'selection method' which assigns fitness (number of offspring) to individuals based on their performance scores (efficiency in performing tasks). Here, we study with formal analysis and numerical experiments the evolution of cooperation under the five most common selection methods (proportionate, rank, truncation-proportionate, truncation-uniform and tournament). We consider related individuals engaging in a Prisoner's Dilemma game where individuals can either cooperate or defect. A cooperator pays a cost, whereas its partner receives a benefit, which affect their performance scores. These performance scores are translated into fitness by one of the five selection methods. We show that cooperation is positively associated with the relatedness between individuals under all selection methods. By contrast, the change in the performance benefit of cooperation affects the populations' average level of cooperation only under the proportionate methods. We also demonstrate that the truncation and tournament methods may introduce negative frequency-dependence and lead to the evolution of polymorphic populations. Using the example of the evolution of cooperation, we show that the choice of selection method, though it is often marginalized, can considerably affect the evolutionary dynamics.

Acute mesenteric vein thrombosis: factors associated with evolution to chronic mesenteric vein thrombosis

OBJECTIVE. Acute mesenteric venous thrombosis signs at MDCT are well described, but the literature lacks studies assessing their evolution. We aimed to describe the radiologic evolution of isolated acute mesenteric venous thrombosis and associated prognostic factors. MATERIALS AND METHODS. Patients with isolated acute mesenteric venous thrombosis with follow-up for a minimum of 1 month with MDCT were selected. Images at the acute phase and on follow-up were reviewed in consensus reading. For acute mesenteric venous thrombosis, we searched for low-attenuated intraluminal filling defect. For chronic mesenteric venous thrombosis, we searched for vessel stenosis or occlusion associated with collateral mesenteric veins. Treatment, thrombosis risk factor, symptoms, location, and length and diameter of mesenteric venous thrombosis were reported and correlated with evolution over time. RESULTS. Twenty patients (nine women and 11 men; mean age, 52 years) were selected. Four patients recovered without radiologic sequelae, and 16 developed chronic mesenteric venous thrombosis signs. Anticoagulation did not influence recovery (p = 1). Patients with recovery compared with patients with chronic mesenteric venous thrombosis showed more frequent central lesions (p = 0.03). At diagnosis, the thrombosed segment was shorter and larger in the complete radiologic recovery group compared with the chronic mesenteric venous thrombosis signs group: mean length (± SD) 6.25 ± 3.21 cm and 12.81 ± 5.96 cm, respectively (p = 0.01); mean transverse diameter 1.82 ± 0.42 cm and 1.12 ± 0.34 cm, respectively (p = 0.01). Mesenteric fat infiltration at diagnosis was more frequent in the chronic mesenteric venous thrombosis signs group than in the complete recovery group (p = 0.03). CONCLUSION. Most cases of acute mesenteric venous thrombosis evolve toward the chronic form with vein stenosis or occlusion and development of collateral veins. Location, length of mesenteric venous thrombosis, transverse diameter of the vein, and mesenteric fat infiltration at diagnosis are determinant factors for mesenteric venous thrombosis evolution.

Evaluating Design Decay during Software Evolution

Les logiciels sont en constante évolution, nécessitant une maintenance et un développement continus. Ils subissent des changements tout au long de leur vie, que ce soit pendant l'ajout de nouvelles fonctionnalités ou la correction de bogues dans le code. Lorsque ces logiciels évoluent, leurs architectures ont tendance à se dégrader avec le temps et deviennent moins adaptables aux nouvelles spécifications des utilisateurs. Elles deviennent plus complexes et plus difficiles à maintenir. Dans certains cas, les développeurs préfèrent refaire la conception de ces architectures à partir du zéro plutôt que de prolonger la durée de leurs vies, ce qui engendre une augmentation importante des coûts de développement et de maintenance. Par conséquent, les développeurs doivent comprendre les facteurs qui conduisent à la dégradation des architectures, pour prendre des mesures proactives qui facilitent les futurs changements et ralentissent leur dégradation. La dégradation des architectures se produit lorsque des développeurs qui ne comprennent pas la conception originale du logiciel apportent des changements au logiciel. D'une part, faire des changements sans comprendre leurs impacts peut conduire à l'introduction de bogues et à la retraite prématurée du logiciel. D'autre part, les développeurs qui manquent de connaissances et–ou d'expérience dans la résolution d'un problème de conception peuvent introduire des défauts de conception. Ces défauts ont pour conséquence de rendre les logiciels plus difficiles à maintenir et évoluer. Par conséquent, les développeurs ont besoin de mécanismes pour comprendre l'impact d'un changement sur le reste du logiciel et d'outils pour détecter les défauts de conception afin de les corriger. Dans le cadre de cette thèse, nous proposons trois principales contributions. La première contribution concerne l'évaluation de la dégradation des architectures logicielles. Cette évaluation consiste à utiliser une technique d’appariement de diagrammes, tels que les diagrammes de classes, pour identifier les changements structurels entre plusieurs versions d'une architecture logicielle. Cette étape nécessite l'identification des renommages de classes. Par conséquent, la première étape de notre approche consiste à identifier les renommages de classes durant l'évolution de l'architecture logicielle. Ensuite, la deuxième étape consiste à faire l'appariement de plusieurs versions d'une architecture pour identifier ses parties stables et celles qui sont en dégradation. Nous proposons des algorithmes de bit-vecteur et de clustering pour analyser la correspondance entre plusieurs versions d'une architecture. La troisième étape consiste à mesurer la dégradation de l'architecture durant l'évolution du logiciel. Nous proposons un ensemble de m´etriques sur les parties stables du logiciel, pour évaluer cette dégradation. La deuxième contribution est liée à l'analyse de l'impact des changements dans un logiciel. Dans ce contexte, nous présentons une nouvelle métaphore inspirée de la séismologie pour identifier l'impact des changements. Notre approche considère un changement à une classe comme un tremblement de terre qui se propage dans le logiciel à travers une longue chaîne de classes intermédiaires. Notre approche combine l'analyse de dépendances structurelles des classes et l'analyse de leur historique (les relations de co-changement) afin de mesurer l'ampleur de la propagation du changement dans le logiciel, i.e., comment un changement se propage à partir de la classe modifiée è d'autres classes du logiciel. La troisième contribution concerne la détection des défauts de conception. Nous proposons une métaphore inspirée du système immunitaire naturel. Comme toute créature vivante, la conception de systèmes est exposée aux maladies, qui sont des défauts de conception. Les approches de détection sont des mécanismes de défense pour les conception des systèmes. Un système immunitaire naturel peut détecter des pathogènes similaires avec une bonne précision. Cette bonne précision a inspiré une famille d'algorithmes de classification, appelés systèmes immunitaires artificiels (AIS), que nous utilisions pour détecter les défauts de conception. Les différentes contributions ont été évaluées sur des logiciels libres orientés objets et les résultats obtenus nous permettent de formuler les conclusions suivantes: • Les métriques Tunnel Triplets Metric (TTM) et Common Triplets Metric (CTM), fournissent aux développeurs de bons indices sur la dégradation de l'architecture. La d´ecroissance de TTM indique que la conception originale de l'architecture s’est dégradée. La stabilité de TTM indique la stabilité de la conception originale, ce qui signifie que le système est adapté aux nouvelles spécifications des utilisateurs. • La séismologie est une métaphore intéressante pour l'analyse de l'impact des changements. En effet, les changements se propagent dans les systèmes comme les tremblements de terre. L'impact d'un changement est plus important autour de la classe qui change et diminue progressivement avec la distance à cette classe. Notre approche aide les développeurs à identifier l'impact d'un changement. • Le système immunitaire est une métaphore intéressante pour la détection des défauts de conception. Les résultats des expériences ont montré que la précision et le rappel de notre approche sont comparables ou supérieurs à ceux des approches existantes.