information science for materials discovery and design springer series in materials science

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Information Science For Materials Discovery And Design

Author : Turab Lookman
ISBN : 9783319238715
Genre : Technology & Engineering
File Size : 82. 10 MB
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This book deals with an information-driven approach to plan materials discovery and design, iterative learning. The authors present contrasting but complementary approaches, such as those based on high throughput calculations, combinatorial experiments or data driven discovery, together with machine-learning methods. Similarly, statistical methods successfully applied in other fields, such as biosciences, are presented. The content spans from materials science to information science to reflect the cross-disciplinary nature of the field. A perspective is presented that offers a paradigm (codesign loop for materials design) to involve iteratively learning from experiments and calculations to develop materials with optimum properties. Such a loop requires the elements of incorporating domain materials knowledge, a database of descriptors (the genes), a surrogate or statistical model developed to predict a given property with uncertainties, performing adaptive experimental design to guide the next experiment or calculation and aspects of high throughput calculations as well as experiments. The book is about manufacturing with the aim to halving the time to discover and design new materials. Accelerating discovery relies on using large databases, computation, and mathematics in the material sciences in a manner similar to the way used to in the Human Genome Initiative. Novel approaches are therefore called to explore the enormous phase space presented by complex materials and processes. To achieve the desired performance gains, a predictive capability is needed to guide experiments and computations in the most fruitful directions by reducing not successful trials. Despite advances in computation and experimental techniques, generating vast arrays of data; without a clear way of linkage to models, the full value of data driven discovery cannot be realized. Hence, along with experimental, theoretical and computational materials science, we need to add a “fourth leg’’ to our toolkit to make the “Materials Genome'' a reality, the science of Materials Informatics.

Materials Design And Applications

Author : Lucas F. M. da Silva
ISBN : 9783319507842
Genre : Technology & Engineering
File Size : 66. 58 MB
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This volume features fundamental research and applications in the field of the design and application of engineering materials, predominantly within the context of mechanical engineering applications. This includes a wide range of materials engineering and technology, including metals, e.g., polymers, composites, and ceramics. Advanced applications would include manufacturing in the new or newer materials, testing methods, multi-scale experimental and computational aspects. This book features fundamental research and applications in the design of engineering materials, predominantly within the context of mechanical engineering applications such as automobile, railway, marine, aerospace, biomedical, pressure vessel technology, and turbine technology. It covers a wide range of materials, including metals, polymers, composites, and ceramics. Advanced applications include the manufacturing of new materials, testing methods, multi-scale experimental and computational aspects. p>

The Role Of Topology In Materials

Author : Sanju Gupta
ISBN : 9783319765969
Genre : Science
File Size : 70. 47 MB
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This book presents the most important advances in the class of topological materials and discusses the topological characterization, modeling and metrology of materials. Further, it addresses currently emerging characterization techniques such as optical and acoustic, vibrational spectroscopy (Brillouin, infrared, Raman), electronic, magnetic, fluorescence correlation imaging, laser lithography, small angle X-ray and neutron scattering and other techniques, including site-selective nanoprobes. The book analyzes the topological aspects to identify and quantify these effects in terms of topology metrics. The topological materials are ubiquitous and range from (i) de novo nanoscale allotropes of carbons in various forms such as nanotubes, nanorings, nanohorns, nanowalls, peapods, graphene, etc. to (ii) metallo-organic frameworks, (iii) helical gold nanotubes, (iv) Möbius conjugated polymers, (v) block co-polymers, (vi) supramolecular assemblies, to (vii) a variety of biological and soft-matter systems, e.g. foams and cellular materials, vesicles of different shapes and genera, biomimetic membranes, and filaments, (viii) topological insulators and topological superconductors, (ix) a variety of Dirac materials including Dirac and Weyl semimetals, as well as (x) knots and network structures. Topological databases and algorithms to model such materials have been also established in this book. In order to understand and properly characterize these important emergent materials, it is necessary to go far beyond the traditional paradigm of microscopic structure–property–function relationships to a paradigm that explicitly incorporates topological aspects from the outset to characterize and/or predict the physical properties and currently untapped functionalities of these advanced materials. Simulation and modeling tools including quantum chemistry, molecular dynamics, 3D visualization and tomography are also indispensable. These concepts have found applications in condensed matter physics, materials science and engineering, physical chemistry and biophysics, and the various topics covered in the book have potential applications in connection with novel synthesis techniques, sensing and catalysis. As such, the book offers a unique resource for graduate students and researchers alike.

Neutron Scattering And Other Nuclear Techniques For Hydrogen In Materials

Author : Helmut Fritzsche
ISBN : 9783319227924
Genre : Technology & Engineering
File Size : 23. 14 MB
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This book provides a comprehensive overview of the main nuclear characterization techniques used to study hydrogen absorption and desorption in materials. The various techniques (neutron scattering, nuclear magnetic resonance, ion-beams, positron annihilation spectroscopy) are explained in detail, and a variety of examples of recent research projects are given to show the unique advantage of these techniques to study hydrogen in materials. Most of these nuclear techniques require very specialized instrumentation, and there are only a handful of these instruments available worldwide. Therefore, the aim of this book is to reach out to a readership with a very diverse background in the physical sciences and engineering and a broad range of hydrogen-related research interests. The same technique can be used by researchers interested in the improvement of the performance of hydrogen storage materials and by those focused on hydrogen ingress causing embrittlement of metals. The emphasis of this book is to provide tutorial material on how to use nuclear characterization techniques for the investigation of hydrogen in materials – information that cannot readily be found in conference and regular research papers. Provides a comprehensive overview of nuclear techniques used for hydrogen-related research Explains all nuclear techniques in detail for the non-expert Covers the whole range of hydrogen-related research Features chapters written by world-renowned experts in nuclear technique and hydrogen-related research

Materials Discovery And Design

Author : Turab Lookman
ISBN : 9783319994659
Genre :
File Size : 20. 36 MB
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Computational Materials System Design

Author : Dongwon Shin
ISBN : 9783319682808
Genre : Technology & Engineering
File Size : 37. 14 MB
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This book provides state-of-the-art computational approaches for accelerating materials discovery, synthesis, and processing using thermodynamics and kinetics. The authors deliver an overview of current practical computational tools for materials design in the field. They describe ways to integrate thermodynamics and kinetics and how the two can supplement each other.

Multiscale Paradigms In Integrated Computational Materials Science And Engineering

Author : Pierre A. Deymier
ISBN : 9783319245294
Genre : Science
File Size : 73. 56 MB
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This book presents cutting-edge concepts, paradigms, and research highlights in the field of computational materials science and engineering, and provides a fresh, up-to-date perspective on solving present and future materials challenges. The chapters are written by not only pioneers in the fields of computational materials chemistry and materials science, but also experts in multi-scale modeling and simulation as applied to materials engineering. Pedagogical introductions to the different topics and continuity between the chapters are provided to ensure the appeal to a broad audience and to address the applicability of integrated computational materials science and engineering for solving real-world problems.

Molten Salts

Author : Marcelle Gaune-Escard
ISBN : 1402004591
Genre : Science
File Size : 66. 3 MB
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Several state-of-the-art applications of molten salts are presented, such as metal-molten salt systems, room temperature glass formation, and room temperature melts. Several recent examples of applications highlight the importance of molten salts in various industries (batteries, pyrochemical reprocessing of nuclear fuel, synthesis and catalysis). The basic concepts of the structure, dynamics, electrochemistry, interfacial and thermodynamic properties are detailed and relevant experimental methods described. Such fundamental concepts are essential for an in-depth understanding of the physicochemical properties of molten salts in general, including metal-molten salts, glass forming and low temperature melts. Experimental methods for investigating structural, dynamical, electrochemical thermodynamical and interfacial properties are detailed, as also are techniques for data collection and analysis. Scientists, engineers and technologists will find the volume a valuable reference source covering a wide spectrum of fundamental concepts and modern technologies.

Hierarchical Materials Informatics

Author : Surya R. Kalidindi
ISBN : 9780124104556
Genre : Technology & Engineering
File Size : 40. 14 MB
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Custom design, manufacture, and deployment of new high performance materials for advanced technologies is critically dependent on the availability of invertible, high fidelity, structure-property-processing (SPP) linkages. Establishing these linkages presents a major challenge because of the need to cover unimaginably large dimensional spaces. Hierarchical Materials Informatics addresses objective, computationally efficient, mining of large ensembles of experimental and modeling datasets to extract this core materials knowledge. Furthermore, it aims to organize and present this high value knowledge in highly accessible forms to end users engaged in product design and design for manufacturing efforts. As such, this emerging field has a pivotal role in realizing the goals outlined in current strategic national initiatives such as the Materials Genome Initiative (MGI) and the Advanced Manufacturing Partnership (AMP). This book presents the foundational elements of this new discipline as it relates to the design, development, and deployment of hierarchical materials critical to advanced technologies. Addresses a critical gap in new materials research and development by presenting a rigorous statistical framework for the quantification of microstructure Contains several case studies illustrating the use of modern data analytic tools on microstructure datasets (both experimental and modeling)

Bayesian Optimization For Materials Science

Author : Daniel Packwood
ISBN : 9789811067815
Genre : Technology & Engineering
File Size : 22. 15 MB
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This book provides a short and concise introduction to Bayesian optimization specifically for experimental and computational materials scientists. After explaining the basic idea behind Bayesian optimization and some applications to materials science in Chapter 1, the mathematical theory of Bayesian optimization is outlined in Chapter 2. Finally, Chapter 3 discusses an application of Bayesian optimization to a complicated structure optimization problem in computational surface science.Bayesian optimization is a promising global optimization technique that originates in the field of machine learning and is starting to gain attention in materials science. For the purpose of materials design, Bayesian optimization can be used to predict new materials with novel properties without extensive screening of candidate materials. For the purpose of computational materials science, Bayesian optimization can be incorporated into first-principles calculations to perform efficient, global structure optimizations. While research in these directions has been reported in high-profile journals, until now there has been no textbook aimed specifically at materials scientists who wish to incorporate Bayesian optimization into their own research. This book will be accessible to researchers and students in materials science who have a basic background in calculus and linear algebra.

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