ИССЛЕДОВАНИЕ СТРУКТУРЫ СПЛАВОВ СИСТЕМ Al‒Si,Mn‒Fe‒CoМЕТОДАМИ СКАНИРУЮЩЕЙ ЭЛЕКТРОННОЙ МИКРОСКОПИИ

Сканирующая электронная микроскопия (СЭМ) относится к числу широко распространенных современных микроскопических методик, предназначенных для получения визуальной информации о микростроении твердофазных объектов (сплавов, металлов и т.д.). В работе приведены области применения сканирующего электронного микроскопа (полупроводники; биология и медицина; химическая, нефтехимическая, горнодобывающая промышленности; научно-исследовательские лаборатории). Проведеныпримеры анализа различных структур материалов (высокоэнтропийный сплав, силумин, структура изломов алюминиевого сплава А5М), полученных с помощью метода сканирующего электронного микроскопа. Показано, что в микроструктуре высокоэнтропийного сплава системы Mn‒Fe‒Co‒Cr‒Niприсутствуют округлые поры (1,3±0,1 мкм). Причиной образования пор может быть специфика технологии проволочно-дугового аддитивного производства. Структура силумина системы AL-10%SIдемонстрирует многофазный, морфологически разнообразный характер. Облучение электронным пучком силумина сопровождается плавлением алюминия вдоль поверхностей раздела с включениями второй фазы. Излом образца алюминия А5М, разрушенного в условиях усталости,имеет пепельно-серый цвет и сильно шероховатую матовую поверхность. В результате исследований деформационных характеристик технически чистого алюминия А5М было установлено, что образцы технически чистого алюминия в исходном состоянии достигают критической деформации и разрушаются в среднем при 18742±654 циклов. Применение магнитного поля 0,1 Тл постоянной геометрии приводит к увеличению количества циклов до разрушения на 36,8 %, в среднем образцы разрушаются при 25207±2349 циклов

Deep Learning Approach for Chemistry and Processing History Prediction from Materials Microstructure

Finding the chemical composition and processing history from a microstructure morphology for heterogeneous materials is desired in many applications. While the simulation methods based on physical concepts such as the phase-field method can predict the spatio-temporal evolution of the materials’ microstructure, they are not efficient techniques for predicting processing and chemistry if a specific morphology is desired. In this study, we propose a framework based on a deep learning approach that enables us to predict the chemistry and processing history just by reading the morphological distribution of one element. As a case study, we used a dataset from spinodal decomposition simulation of Fe–Cr–Co alloy created by the phase-field method. The mixed dataset, which includes both images, i.e., the morphology of Fe distribution, and continuous data, i.e., the Fe minimum and maximum concentration in the microstructures, are used as input data, and the spinodal temperature and initial chemical composition are utilized as the output data to train the proposed deep neural network. The proposed convolutional layers were compared with pretrained EfficientNet convolutional layers as transfer learning in microstructure feature extraction. The results show that the trained shallow network is effective for chemistry prediction. However, accurate prediction of processing temperature requires more complex feature extraction from the morphology of the microstructure. We benchmarked the model predictive accuracy for real alloy systems with a Fe–Cr–Co transmission electron microscopy micrograph. The predicted chemistry and heat treatment temperature were in good agreement with the ground truth

Processing Time, Temperature, and Initial Chemical Composition Prediction from Materials Microstructure by Deep Network for Multiple Inputs and Fused Data

Prediction of the chemical composition and processing history from microstructure morphology can help in material inverse design. In this work, we propose a fused-data deep learning framework that can predict the processing history of a microstructure. We used the Fe-Cr-Co alloys as a model material. The developed framework is able to predict the heat treatment time, temperature, and initial chemical compositions by reading the morphology of Fe distribution and its concentration. The results show that the trained deep neural network has the highest accuracy for chemistry and then time and temperature. We identified two scenarios for inaccurate predictions; 1) There are several paths for an identical microstructure, 2) Microstructures reach steady-state morphologies after a long time of aging. The error analysis shows that the majority of the wrong predictions are indeed not wrong, but the other right answers. We validated the model successfully with an experimental Fe-Cr-Co transmission electron microscopy micrograph

Semi-supervised Learning Approaches to Class Assignment in Ambiguous Microstructures

Uncovering links between processing conditions, microstructure, and properties is a central tenet of materials analysis. It is well known that microstructure determines properties, but expressing these structural features in a universal quantitative fashion has proved to be extremely difficult. Recent efforts have focused on training supervised learning algorithms to place microstructure images into predefined classes, but this approach assumes a level of a priori knowledge that may not always be available. This work expands this idea to the semi-supervised context in which class labels are known with confidence for only a fraction of the microstructures that represent the material system. It is shown that classifiers which perform well on both the high-confidence labeled data and the unlabeled, ambiguous data can be constructed by relying on the labeling consensus of a collection of semi-supervised learning methods. We also demonstrate the use of novel error estimation approaches for unlabeled data to establish robust confidence bounds on the classification performance over the entire microstructure space

Deep Learning of Microstructures

The internal structure of materials also called the microstructure plays a critical role in the properties and performance of materials. The chemical element composition is one of the most critical factors in changing the structure of materials. However, the chemical composition alone is not the determining factor, and a change in the production process can also significantly alter the materials\u27 structure. Therefore, many efforts have been made to discover and improve production methods to optimize the functional properties of materials. The most critical challenge in finding materials with enhanced properties is to understand and define the salient features of the structure of materials that have the most significant impact on the desired property. In other words, by process, structure, and property (PSP) linkages, the effect of changing process variables on material structure and, consequently, the property can be examined and used as a powerful tool in material design with desirable characteristics. In particular, forward PSP linkages construction has received considerable attention thanks to the sophisticated physics-based models. Recently, machine learning (ML), and data science have also been used as powerful tools to find PSP linkages in materials science. One key advantage of the ML-based models is their ability to construct both forward and inverse PSP linkages. Early ML models in materials science were primarily focused on process-property linkages construction. Recently, more microstructures are included in the materials design ML models. However, the inverse design of microstructures, i.e., the prediction of vii process and chemistry from a microstructure morphology image have received limited attention. This is a critical knowledge gap to address specifically for the problems that the ideal microstructure or morphology with the specific chemistry associated with the morphological domains are known, but the chemistry and processing which would lead to that ideal morphology are unknown. In this study, first, we propose a framework based on a deep learning approach that enables us to predict the chemistry and processing history just by reading the morphological distribution of one element. As a case study, we used a dataset from spinodal decomposition simulation of Fe-Cr-Co alloy created by the phase-field method. The mixed dataset, which includes both images, i.e., the morphology of Fe distribution, and continuous data, i.e., the Fe minimum and maximum concentration in the microstructures, are used as input data, and the spinodal temperature and initial chemical composition are utilized as the output data to train the proposed deep neural network. The proposed convolutional layers were compared with pretrained EfficientNet convolutional layers as transfer learning in microstructure feature extraction. The results show that the trained shallow network is effective for chemistry prediction. However, accurate prediction of processing temperature requires more complex feature extraction from the morphology of the microstructure. We benchmarked the model predictive accuracy for real alloy systems with a Fe-Cr-Co transmission electron microscopy micrograph. The predicted chemistry and heat treatment temperature were in good agreement with the ground truth. The treatment time was considered to be constant in the first study. In the second work, we propose a fused-data deep learning framework that can predict the heat treatment time as well as temperature and initial chemical compositions by reading the morphology of Fe distribution and its concentration. The results show that the trained deep neural network has the highest accuracy for chemistry and then time and temperature. We identified two scenarios for inaccurate predictions; 1) There are several paths for an identical microstructure, and 2) Microstructures reach steady-state morphologies after a long time of aging. The error analysis shows that most of the wrong predictions are not wrong, but the other right answers. We validated the model successfully with an experimental Fe-Cr-Co transmission electron microscopy micrograph. Finally, since the data generation by simulation is computationally expensive, we propose a quick and accurate Predictive Recurrent Neural Network (PredRNN) model for the microstructure evolution prediction. Essentially, microstructure evolution prediction is a spatiotemporal sequence prediction problem, where the prediction of material microstructure is difficult due to different process histories and chemistry. As a case study, we used a dataset from spinodal decomposition simulation of Fe-Cr-Co alloy created by the phase-field method for training and predicting future microstructures by previous observations. The results show that the trained network is capable of efficient prediction of microstructure evolution

Hierarchical feature extraction from spatiotemporal data for cyber-physical system analytics

With the advent of ubiquitous sensing, robust communication and advanced computation, data-driven modeling is increasingly becoming popular for many engineering problems. Eliminating difficulties of physics-based modeling, avoiding simplifying assumptions and ad hoc empirical models are significant among many advantages of data-driven approaches, especially for large-scale complex systems. While classical statistics and signal processing algorithms have been widely used by the engineering community, advanced machine learning techniques have not been sufficiently explored in this regard. This study summarizes various categories of machine learning tools that have been applied or may be a candidate for addressing engineering problems. While there are increasing number of machine learning algorithms, the main steps involved in applying such techniques to the problems consist in: data collection and pre-processing, feature extraction, model training and inference for decision-making. To support decision-making processes in many applications, hierarchical feature extraction is key. Among various feature extraction principles, recent studies emphasize hierarchical approaches of extracting salient features that is carried out at multiple abstraction levels from data. In this context, the focus of the dissertation is towards developing hierarchical feature extraction algorithms within the framework of machine learning in order to solve challenging cyber-physical problems in various domains such as electromechanical systems and agricultural systems. Furthermore, the feature extraction techniques are described using the spatial, temporal and spatiotemporal data types collected from the systems. The wide applicability of such features in solving some selected real-life domain problems are demonstrated throughout this study

Evaluation of Generative Models for Predicting Microstructure Geometries in Laser Powder Bed Fusion Additive Manufacturing

In-situ process monitoring for metals additive manufacturing is paramount to the successful build of an object for application in extreme or high stress environments. In selective laser melting additive manufacturing, the process by which a laser melts metal powder during the build will dictate the internal microstructure of that object once the metal cools and solidifies. The difficulty lies in that obtaining enough variety of data to quantify the internal microstructures for the evaluation of its physical properties is problematic, as the laser passes at high speeds over powder grains at a micrometer scale. Imaging the process in-situ is complex and cost-prohibitive. However, generative modes can provide new artificially generated data. Generative adversarial networks synthesize new computationally derived data through a process that learns the underlying features corresponding to the different laser process parameters in a generator network, then improves upon those artificial renderings by evaluating through the discriminator network. While this technique was effective at delivering high-quality images, modifications to the network through conditions showed improved capabilities at creating these new images. Using multiple evaluation metrics, it has been shown that generative models can be used to create new data for various laser process parameter combinations, thereby allowing a more comprehensive evaluation of ideal laser conditions for any particular build

Machine Learning for High-entropy Alloys: Progress, Challenges and Opportunities

High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these mechanisms to design new HEAs are confronted with their high-dimensional chemical complexity, which presents unique challenges to (i) the theoretical modeling that needs accurate atomic interactions for atomistic simulations and (ii) constructing reliable macro-scale models for high-throughput screening of vast amounts of candidate alloys. Machine learning (ML) sheds light on these problems with its capability to represent extremely complex relations. This review highlights the success and promising future of utilizing ML to overcome these challenges. We first introduce the basics of ML algorithms and application scenarios. We then summarize the state-of-the-art ML models describing atomic interactions and atomistic simulations of thermodynamic and mechanical properties. Special attention is paid to phase predictions, planar-defect calculations, and plastic deformation simulations. Next, we review ML models for macro-scale properties, such as lattice structures, phase formations, and mechanical properties. Examples of machine-learned phase-formation rules and order parameters are used to illustrate the workflow. Finally, we discuss the remaining challenges and present an outlook of research directions, including uncertainty quantification and ML-guided inverse materials design.Comment: This review paper has been accepted by Progress in Materials Scienc

Analytical fusion of multimodal magnetic resonance imaging to identify pathological states in genetically selected Marchigian Sardinian alcohol-preferring (msP) rats

[EN] Alcohol abuse is one of the most alarming issues for the health authorities. It is estimated that at least 23 million of European citizens are affected by alcoholism causing a cost around 270 million euros. Excessive alcohol consumption is related with physical harm and, although it damages the most of body organs, liver, pancreas, and brain are more severally affected. Not only physical harm is associated to alcohol-related disorders, but also other psychiatric disorders such as depression are often comorbiding. As well, alcohol is present in many of violent behaviors and traffic injures. Altogether reflects the high complexity of alcohol-related disorders suggesting the involvement of multiple brain systems. With the emergence of non-invasive diagnosis techniques such as neuroimaging or EEG, many neurobiological factors have been evidenced to be fundamental in the acquisition and maintenance of addictive behaviors, relapsing risk, and validity of available treatment alternatives. Alterations in brain structure and function reflected in non-invasive imaging studies have been repeatedly investigated. However, the extent to which imaging measures may precisely characterize and differentiate pathological stages of the disease often accompanied by other pathologies is not clear. The use of animal models has elucidated the role of neurobiological mechanisms paralleling alcohol misuses. Thus, combining animal research with non-invasive neuroimaging studies is a key tool in the advance of the disorder understanding. As the volume of data from very diverse nature available in clinical and research settings increases, an integration of data sets and methodologies is required to explore multidimensional aspects of psychiatric disorders. Complementing conventional mass-variate statistics, interests in predictive power of statistical machine learning to neuroimaging data is currently growing among scientific community. This doctoral thesis has covered most of the aspects mentioned above. Starting from a well-established animal model in alcohol research, Marchigian Sardinian rats, we have performed multimodal neuroimaging studies at several stages of alcohol-experimental design including the etiological mechanisms modulating high alcohol consumption (in comparison to Wistar control rats), alcohol consumption, and treatment with the opioid antagonist Naltrexone, a well-established drug in clinics but with heterogeneous response. Multimodal magnetic resonance imaging acquisition included Diffusion Tensor Imaging, structural imaging, and the calculation of magnetic-derived relaxometry maps. We have designed an analytical framework based on widely used algorithms in neuroimaging field, Random Forest and Support Vector Machine, combined in a wrapping fashion. Designed approach was applied on the same dataset with two different aims: exploring the validity of the approach to discriminate experimental stages running at subject-level and establishing predictive models at voxel-level to identify key anatomical regions modified during the experiment course. As expected, combination of multiple magnetic resonance imaging modalities resulted in an enhanced predictive power (between 3 and 16%) with heterogeneous modality contribution. Surprisingly, we have identified some inborn alterations correlating high alcohol preference and thalamic neuroadaptations related to Naltrexone efficacy. As well, reproducible contribution of DTI and relaxometry -related biomarkers has been repeatedly identified guiding further studies in alcohol research. In summary, along this research we demonstrate the feasibility of incorporating multimodal neuroimaging, machine learning algorithms, and animal research in the advance of the understanding alcohol-related disorders.[ES] El abuso de alcohol es una de las mayores preocupaciones de las autoridades sanitarias en la Unión Europea. El consumo de alcohol en exceso afecta en mayor o menor medida la totalidad del organismo siendo el páncreas e hígado los más severamente afectados. Además de estos, el sistema nervioso central sufre deterioros relacionados con el alcohol y con frecuencia se presenta en paralelo con otras patologías psiquiátricas como la depresión u otras adicciones como la ludopatía. La presencia de estas comorbidades demuestra la complejidad de la patología en la que multitud de sistemas neuronales interaccionan entre sí. El uso imágenes de resonancia magnética (RM) han ayudado en el estudio de enfermedades psiquiátricas facilitando el descubrimiento de mecanismos neurológicos fundamentales en el desarrollo y mantenimiento de la adicción al alcohol, recaídas y el efecto de los tratamientos disponibles. A pesar de los avances, todavía se necesita investigar más para identificar las bases biológicas que contribuyen a la enfermedad. En este sentido, los modelos animales sirven, por lo tanto, a discriminar aquellos factores únicamente relacionados con el alcohol controlando otros factores que facilitan el desarrollo del alcoholismo. Estudios de resonancia magnética en animales de laboratorio y su posterior evaluación en humanos juegan un papel fundamental en el entendimiento de las patologías psiquatricas como la addicción al alcohol. La imagen por resonancia magnética se ha integrado en entornos clínicos como prueba diagnósticas no invasivas. A medida que el volumen de datos se va incrementando, se necesitan herramientas y metodologías capaces de fusionar información de muy distinta naturaleza y así establecer criterios diagnósticos cada vez más exactos. El poder predictivo de herramientas derivadas de la inteligencia artificial como el aprendizaje automático sirven de complemento a tradicionales métodos estadísticos. En este trabajo se han abordado la mayoría de estos aspectos. Se han obtenido datos multimodales de resonancia magnética de un modelo validado en la investigación de patologías derivadas del consumo del alcohol, las ratas Marchigian-Sardinian desarrolladas en la Universidad de Camerino (Italia) y con consumos de alcohol comparables a los humanos. Para cada animal se han adquirido datos antes y después del consumo de alcohol y bajo dos condiciones de abstinencia (con y sin tratamiento de Naltrexona, una medicaciones anti-recaídas usada como farmacoterapia en el alcoholismo). Los datos de resonancia magnética multimodal consistentes en imágenes de difusión, de relaxometría y estructurales se han fusionado en un esquema analítico multivariable incorporando dos herramientas generalmente usadas en datos derivados de neuroimagen, Random Forest y Support Vector Machine. Nuestro esquema fue aplicado con dos objetivos diferenciados. Por un lado, determinar en qué fase experimental se encuentra el sujeto a partir de biomarcadores y por el otro, identificar sistemas cerebrales susceptibles de alterarse debido a una importante ingesta de alcohol y su evolución durante la abstinencia. Nuestros resultados demostraron que cuando biomarcadores derivados de múltiples modalidades de neuroimagen se fusionan en un único análisis producen diagnósticos más exactos que los derivados de una única modalidad (hasta un 16% de mejora). Biomarcadores derivados de imágenes de difusión y relaxometría discriminan estados experimentales. También se han identificado algunos aspectos innatos que están relacionados con posteriores comportamientos con el consumo de alcohol o la relación entre la respuesta al tratamiento y los datos de resonancia magnética. Resumiendo, a lo largo de esta tesis, se demuestra que el uso de datos de resonancia magnética multimodales en modelos animales combinados en esquemas analíticos multivariados es una herramienta válida en el entendimiento de patologías[CAT] L'abús de alcohol es una de les majors preocupacions per part de les autoritats sanitàries de la Unió Europea. Malgrat la dificultat de establir xifres exactes, se estima que uns 23 milions de europeus actualment sofreixen de malalties derivades del alcoholisme amb un cost que supera els 150.000 milions de euros per a la societat. Un consum de alcohol en excés afecta en major o menor mesura el cos humà sent el pàncreas i el fetge el més afectats. A més, el cervell sofreix de deterioraments produïts per l'alcohol i amb freqüència coexisteixen amb altres patologies com depressió o altres addiccions com la ludopatia. Tot aquest demostra la complexitat de la malaltia en la que múltiple sistemes neuronals interactuen entre si. Tècniques no invasives com el encefalograma (EEG) o imatges de ressonància magnètica (RM) han ajudat en l'estudi de malalties psiquiàtriques facilitant el descobriment de mecanismes neurològics fonamentals en el desenvolupament i manteniment de la addició, recaiguda i la efectivitat dels tractaments disponibles. Tot i els avanços, encara es necessiten més investigacions per identificar les bases biològiques que contribueixen a la malaltia. En aquesta direcció, el models animals serveixen per a identificar únicament dependents del abús del alcohol. Estudis de ressonància magnètica en animals de laboratori i posterior avaluació en humans jugarien un paper fonamental en l' enteniment de l'ús del alcohol. L'ús de probes diagnostiques no invasives en entorns clínics has sigut integrades. A mesura que el volum de dades es incrementa, eines i metodologies per a la fusió d' informació de molt distinta natura i per tant, establir criteris diagnòstics cada vegada més exactes. La predictibilitat de eines desenvolupades en el camp de la intel·ligència artificial com la aprenentatge automàtic serveixen de complement a mètodes estadístics tradicionals. En aquesta investigació se han abordat tots aquestes aspectes. Dades multimodals de ressonància magnètica se han obtingut de un model animal validat en l'estudi de patologies relacionades amb el consum d'alcohol, les rates Marchigian-Sardinian desenvolupades en la Universitat de Camerino (Italià) i amb consums d'alcohol comparables als humans. Per a cada animal es van adquirir dades previs i després al consum de alcohol i dos condicions diferents de abstinència (amb i sense tractament anti-recaiguda). Dades de ressonància magnètica multimodal constituides per imatges de difusió, de relaxometria magnètica i estructurals van ser fusionades en esquemes analítics multivariats incorporant dues metodologies validades en el camp de neuroimatge, Random Forest i Support Vector Machine. Nostre esquema ha sigut aplicat amb dos objectius diferenciats. El primer objectiu es determinar en quina fase experimental es troba el subjecte a partir de biomarcadors obtinguts per neuroimatge. Per l'altra banda, el segon objectiu es identificar el sistemes cerebrals susceptibles de ser alterats durant una important ingesta de alcohol i la seua evolució durant la fase del tractament. El nostres resultats demostraren que l'ús de biomarcadors derivats de varies modalitats de neuroimatge fusionades en un anàlisis multivariat produeixen diagnòstics més exactes que els derivats de una única modalitat (fins un 16% de millora). Biomarcadors derivats de imatges de difusió i relaxometria van contribuir de distints estats experimentals. També s'han identificat aspectes innats que estan relacionades amb posterior preferències d'alcohol o la relació entre la resposta al tractament anti-recaiguda i les dades de ressonància magnètica. En resum, al llarg de aquest treball, es demostra que l'ús de dades de ressonància magnètica multimodal en models animals combinats en esquemes analítics multivariats són una eina molt valida en l'enteniment i avanç de patologies psiquiàtriques com l'alcoholisme.Cosa Liñán, A. (2017). Analytical fusion of multimodal magnetic resonance imaging to identify pathological states in genetically selected Marchigian Sardinian alcohol-preferring (msP) rats [Tesis doctoral no publicada]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/90523TESI

Modeling cognition with generative neural networks: The case of orthographic processing

This thesis investigates the potential of generative neural networks to model cognitive processes. In contrast to many popular connectionist models, the computational framework adopted in this research work emphasizes the generative nature of cognition, suggesting that one of the primary goals of cognitive systems is to learn an internal model of the surrounding environment that can be used to infer causes and make predictions about the upcoming sensory information. In particular, we consider a powerful class of recurrent neural networks that learn probabilistic generative models from experience in a completely unsupervised way, by extracting high-order statistical structure from a set of observed variables. Notably, this type of networks can be conveniently formalized within the more general framework of probabilistic graphical models, which provides a unified language to describe both neural networks and structured Bayesian models. Moreover, recent advances allow to extend basic network architectures to build more powerful systems, which exploit multiple processing stages to perform learning and inference over hierarchical models, or which exploit delayed recurrent connections to process sequential information. We argue that these advanced network architectures constitute a promising alternative to the more traditional, feed-forward, supervised neural networks, because they more neatly capture the functional and structural organization of cortical circuits, providing a principled way to combine top-down, high-level contextual information with bottom-up, sensory evidence. We provide empirical support justifying the use of these models by studying how efficient implementations of hierarchical and temporal generative networks can extract information from large datasets containing thousands of patterns. In particular, we perform computational simulations of recognition of handwritten and printed characters belonging to different writing scripts, which are successively combined spatially or temporally in order to build more complex orthographic units such as those constituting English words