April 13, 2021

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Multiscale Materials Modeling

Multiscale Materials Modeling
Author : Siegfried Schmauder,Immanuel Schäfer
Publisher : Walter de Gruyter GmbH & Co KG
Release Date : 2016-08-22
Category : Science
Total pages :346
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This book presents current spatial and temporal multiscaling approaches of materials modeling. Recent results demonstrate the deduction of macroscopic properties at the device and component level by simulating structures and materials sequentially on atomic, micro- and mesostructural scales. The book covers precipitation strengthening and fracture processes in metallic alloys, materials that exhibit ferroelectric and magnetoelectric properties as well as biological, metal-ceramic and polymer composites. The progress which has been achieved documents the current state of art in multiscale materials modelling (MMM) on the route to full multi-scaling. Contents: Part I: Multi-time-scale and multi-length-scale simulations of precipitation and strengthening effects Linking nanoscale and macroscale Multiscale simulations on the coarsening of Cu-rich precipitates in α-Fe using kinetic Monte Carlo, Molecular Dynamics, and Phase-Field simulations Multiscale modeling predictions of age hardening curves in Al-Cu alloys Kinetic Monte Carlo modeling of shear-coupled motion of grain boundaries Product Properties of a two-phase magneto-electric composite Part II: Multiscale simulations of plastic deformation and fracture Niobium/alumina bicrystal interface fracture Atomistically informed crystal plasticity model for body-centred cubic iron FE2AT ・ finite element informed atomistic simulations Multiscale fatigue crack growth modeling for welded stiffened panels Molecular dynamics study on low temperature brittleness in tungsten single crystals Multi scale cellular automata and finite element based model for cold deformation and annealing of a ferritic-pearlitic microstructure Multiscale simulation of the mechanical behavior of nanoparticle-modified polyamide composites Part III: Multiscale simulations of biological and bio-inspired materials, bio-sensors and composites Multiscale Modeling of Nano-Biosensors Finite strain compressive behaviour of CNT/epoxy nanocomposites Peptide・zinc oxide interaction

Multiscale Materials Modeling for Nanomechanics

Multiscale Materials Modeling for Nanomechanics
Author : Christopher R. Weinberger,Garritt J. Tucker
Publisher : Springer
Release Date : 2016-08-30
Category : Technology & Engineering
Total pages :547
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This book presents a unique combination of chapters that together provide a practical introduction to multiscale modeling applied to nanoscale materials mechanics. The goal of this book is to present a balanced treatment of both the theory of the methodology, as well as some practical aspects of conducting the simulations and models. The first half of the book covers some fundamental modeling and simulation techniques ranging from ab-inito methods to the continuum scale. Included in this set of methods are several different concurrent multiscale methods for bridging time and length scales applicable to mechanics at the nanoscale regime. The second half of the book presents a range of case studies from a varied selection of research groups focusing either on a the application of multiscale modeling to a specific nanomaterial, or novel analysis techniques aimed at exploring nanomechanics. Readers are also directed to helpful sites and other resources throughout the book where the simulation codes and methodologies discussed herein can be accessed. Emphasis on the practicality of the detailed techniques is especially felt in the latter half of the book, which is dedicated to specific examples to study nanomechanics and multiscale materials behavior. An instructive avenue for learning how to effectively apply these simulation tools to solve nanomechanics problems is to study previous endeavors. Therefore, each chapter is written by a unique team of experts who have used multiscale materials modeling to solve a practical nanomechanics problem. These chapters provide an extensive picture of the multiscale materials landscape from problem statement through the final results and outlook, providing readers with a roadmap for incorporating these techniques into their own research.

Multiscale Materials Modelling Using DFT-based Localization Relationships

Multiscale Materials Modelling Using DFT-based Localization Relationships
Author : Anshuman Singh Bhadauria
Publisher : Unknown
Release Date : 2016
Category :
Total pages :129
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Multiscale modelling is the need of the hour, and this can be con rmed from the fact that several initiatives have been taken to bring together researchers from di erent domains by formation of projects like Integrated Computational Materials Engineering (ICME), Materials Genome Initiative etc. This increasing interest can be pertained to the fact that there is a need for creating new materials with desired e ective properties for new applications like Additive Manufacturing (AM). Until recently the discovery of new materials was based on empirical methods of trial and error, which takes roughly twenty years to bring in a new material into manufacturing. Therefore, it is important to address these two difficult problems. First is Multiscale modelling, which enables communication between constitutive models at di erent length scales, thus improving accuracy of failure predictions and second, is Accelerated Material Discovery, which can reduce the development time of new materials with desired properties. As it turns out, both these problems are closely related and can be addressed simultaneously. The key to success in both these areas is making problem solving data driven, i.e., convertint these non-trivial problems Big Data friendly so that the techniques from Data Science can be used for building scalable, robust and computationally efficient solutions. Another good reason to use data science for these problems is that it makes data reusable i.e., data that was produced during solution of one problem can be used in solving another problem by establishing syntactic material databases, where not only e ective properties but also the internal structure of the materials is readily available. In this thesis, one such mathematical framework called Material Knowledge Systems (MKS) is used to solve both the above mentioned problems. MKS is derived from the Statistical Continuum theories, and has been successfully implemented in real world problems. MKS is based on the rigorous mathematical framework called Material Sensitive Design (MSD), which is further derived from generalized homogenization theories. MSD provides a rigorous methodology for quanti cation of the internal structure of the material, which spans multiple length and time scales with a microstructure function . But the biggest achievement of MSD is that it allows us to incorporate the n-point spatial correlations in the homogenization theories. Also it addresses the problem of localization, which has been under addressed as compared to the homogenization problems. The use of n-point spatial correlations to represent the internal structure of the material is very rigorous, thus, the amount of structural information is substantially large. To deal with this increased amount of information, dimensional reduction techniques like Principal Component Analysis, Naive Bayes etc., from the eld of Data Science. Using these techniques, the material designer can not only visualize the structure-property linkages, but can also begin to solve the inverse problem of creating microstructures using hybrid processes which exhibit the desired effective properties. These linkages are also called Property-Structure-Process (PSP) relations. Establishment of such PSP linkages will change the way how materials are created in the future.

New Frontiers in Multiscale Modelling of Advanced Materials

New Frontiers in Multiscale Modelling of Advanced Materials
Author : Simone Taioli,Maurizio Dapor,Nicola M. Pugno
Publisher : Frontiers Media SA
Release Date : 2016-01-22
Category :
Total pages :129
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Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended materials of technological interest, in particular allowing unprecedented access to the first-principles investigation of their electronic, optical, thermodynamical and mechanical properties, even where experiments are not available. However, for a big impact on the society, this rapidly growing field of computational approaches to materials science has to face the unfavourable scaling with the system size, and to beat the time-scale bottleneck. Indeed, many phenomena, such as crystal growth or protein folding for example, occur in a space/time scale which is normally out of reach of present simulations. Multi-scale approaches try to combine different scale algorithms along with matching procedures in order to bridge the gap between first-principles and continuum-level simulations. This Research Topic aims at the description of recent advances and applications in these two emerging fields of ab-inito and multi-scale materials modelling for both ground and excited states. A variety of theoretical and computational techniques are included along with the application of these methods to systems at increasing level of complexity, from nano to micro. Crossing the borders between several computational, theoretical and experimental techniques, this Research Topic aims to be of interest to a broad community, including experimental and theoretical physicists, chemists and engineers interested in materials research in a broad sense.

Multiscale Modeling and Analysis for Materials Simulation

Multiscale Modeling and Analysis for Materials Simulation
Author : Weizhu Bao,Qiang Du
Publisher : World Scientific
Release Date : 2012
Category : Mathematics
Total pages :272
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The Institute for Mathematical Sciences at the National University of Singapore hosted a two-month research program on "Mathematical Theory and Numerical Methods for Computational Materials Simulation and Design" from 1 July to 31 August 2009. As an important part of the program, tutorials and special lectures were given by leading experts in the fields for participating graduate students and junior researchers. This invaluable volume collects four expanded lecture notes with self-contained tutorials. They cover a number of aspects on multiscale modeling, analysis and simulations for problems arising from materials science including some critical components in computational prediction of materials properties such as the multiscale properties of complex materials, properties of defects, interfaces and material microstructures under different conditions, critical issues in developing efficient numerical methods and analytic frameworks for complex and multiscale materials models. This volume serves to inspire graduate students and researchers who choose to embark into original research work in these fields.

Modeling Materials

Modeling Materials
Author : Ellad B. Tadmor,Ronald E. Miller
Publisher : Cambridge University Press
Release Date : 2011-11-24
Category : Science
Total pages :129
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Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.

Multiscale Materials Modelling

Multiscale Materials Modelling
Author : Z. X. Guo
Publisher : Elsevier
Release Date : 2007-05-31
Category : Technology & Engineering
Total pages :312
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Multiscale materials modelling offers an integrated approach to modelling material behaviour across a range of scales from the electronic, atomic and microstructural up to the component level. As a result, it provides valuable new insights into complex structures and their properties, opening the way to develop new, multi-functional materials together with improved process and product designs. Multiscale materials modelling summarises some of the key techniques and their applications. The various chapters cover the spectrum of scales in modelling methodologies, including electronic structure calculations, mesoscale and continuum modelling. The book covers such themes as dislocation behaviour and plasticity as well as the modelling of structural materials such as metals, polymers and ceramics. With its distinguished editor and international team of contributors, Multiscale materials modelling is a valuable reference for both the modelling community and those in industry wanting to know more about how multiscale materials modelling can help optimise product and process design. Reviews the principles and applications of mult-scale materials modelling Covers themes such as dislocation behaviour and plasticity and the modelling of structural materials Examines the spectrum of scales in modelling methodologies, including electronic structure calculations, mesoscale and continuum modelling

Computational Multiscale Modeling of Fluids and Solids

Computational Multiscale Modeling of Fluids and Solids
Author : Martin Oliver Steinhauser
Publisher : Springer Science & Business Media
Release Date : 2008
Category : Science
Total pages :427
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The idea of the book is to provide a comprehensive overview of computational physics methods and techniques, that are used for materials modeling on different length and time scales. Each chapter first provides an overview of the physical basic principles which are the basis for the numerical and mathematical modeling on the respective length-scale. The book includes the micro-scale, the meso-scale and the macro-scale. The chapters follow this classification. The book will explain in detail many tricks of the trade of some of the most important methods and techniques that are used to simulate materials on the perspective levels of spatial and temporal resolution. Case studies are occasionally included to further illustrate some methods or theoretical considerations. Example applications for all techniques are provided, some of which are from the author’s own contributions to some of the research areas. Methods are explained, if possible, on the basis of the original publications but also references to standard text books established in the various fields are mentioned.

Uncertainty Quantification in Multiscale Materials Modeling

Uncertainty Quantification in Multiscale Materials Modeling
Author : Yan Wang,David L. McDowell
Publisher : Woodhead Publishing
Release Date : 2020-03-10
Category : Technology & Engineering
Total pages :604
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Uncertainty Quantification in Multiscale Materials Modeling provides a complete overview of uncertainty quantification (UQ) in computational materials science. It provides practical tools and methods along with examples of their application to problems in materials modeling. UQ methods are applied to various multiscale models ranging from the nanoscale to macroscale. This book presents a thorough synthesis of the state-of-the-art in UQ methods for materials modeling, including Bayesian inference, surrogate modeling, random fields, interval analysis, and sensitivity analysis, providing insight into the unique characteristics of models framed at each scale, as well as common issues in modeling across scales. Synthesizes available UQ methods for materials modeling Provides practical tools and examples for problem solving in modeling material behavior across various length scales Demonstrates UQ in density functional theory, molecular dynamics, kinetic Monte Carlo, phase field, finite element method, multiscale modeling, and to support decision making in materials design Covers quantum, atomistic, mesoscale, and engineering structure-level modeling and simulation

Advanced Computational Materials Modeling

Advanced Computational Materials Modeling
Author : Miguel Vaz Junior,Eduardo A. de Souza Neto,Pablo A. Munoz-Rojas
Publisher : John Wiley & Sons
Release Date : 2011-09-22
Category : Technology & Engineering
Total pages :450
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With its discussion of strategies for modeling complex materials using new numerical techniques, mainly those based on the finite element method, this monograph covers a range of topics including computational plasticity, multi-scale formulations, optimization and parameter identification, damage mechanics and nonlinear finite elements.

Multiscale Modeling and Simulation of Shock Wave-Induced Failure in Materials Science

Multiscale Modeling and Simulation of Shock Wave-Induced Failure in Materials Science
Author : Martin Oliver Steinhauser
Publisher : Springer
Release Date : 2018-02-24
Category : Medical
Total pages :224
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Martin Oliver Steinhauser deals with several aspects of multiscale materials modeling and simulation in applied materials research and fundamental science. He covers various multiscale modeling approaches for high-performance ceramics, biological bilayer membranes, semi-flexible polymers, and human cancer cells. He demonstrates that the physics of shock waves, i.e., the investigation of material behavior at high strain rates and of material failure, has grown to become an important interdisciplinary field of research on its own. At the same time, progress in computer hardware and software development has boosted new ideas in multiscale modeling and simulation. Hence, bridging the length and time scales in a theoretical-numerical description of materials has become a prime challenge in science and technology.

Multiscale Modeling of Complex Materials

Multiscale Modeling of Complex Materials
Author : Tomasz Sadowski,Patrizia Trovalusci
Publisher : Springer
Release Date : 2014-10-14
Category : Technology & Engineering
Total pages :278
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The papers in this volume deal with materials science, theoretical mechanics and experimental and computational techniques at multiple scales, providing a sound base and a framework for many applications which are hitherto treated in a phenomenological sense. The basic principles are formulated of multiscale modeling strategies towards modern complex multiphase materials subjected to various types of mechanical, thermal loadings and environmental effects. The focus is on problems where mechanics is highly coupled with other concurrent physical phenomena. Attention is also focused on the historical origins of multiscale modeling and foundations of continuum mechanics currently adopted to model non-classical continua with substructure, for which internal length scales play a crucial role.

Multi-scale Simulation of Composite Materials

Multi-scale Simulation of Composite Materials
Author : Stefan Diebels,Sergej Rjasanow
Publisher : Springer
Release Date : 2019-02-01
Category : Science
Total pages :178
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Due to their high stiffness and strength and their good processing properties short fibre reinforced thermoplastics are well-established construction materials. Up to now, simulation of engineering parts consisting of short fibre reinforced thermoplastics has often been based on macroscopic phenomenological models, but deformations, damage and failure of composite materials strongly depend on their microstructure. The typical modes of failure of short fibre thermoplastics enriched with glass fibres are matrix failure, rupture of fibres and delamination, and pure macroscopic consideration is not sufficient to predict those effects. The typical predictive phenomenological models are complex and only available for very special failures. A quantitative prediction on how failure will change depending on the content and orientation of the fibres is generally not possible, and the direct involvement of the above effects in a numerical simulation requires multi-scale modelling. One the one hand, this makes it possible to take into account the properties of the matrix material and the fibre material, the microstructure of the composite in terms of fibre content, fibre orientation and shape as well as the properties of the interface between fibres and matrix. On the other hand, the multi-scale approach links these local properties to the global behaviour and forms the basis for the dimensioning and design of engineering components. Furthermore, multi-scale numerical simulations are required to allow efficient solution of the models when investigating three-dimensional problems of dimensioning engineering parts. Bringing together mathematical modelling, materials mechanics, numerical methods and experimental engineering, this book provides a unique overview of multi-scale modelling approaches, multi-scale simulations and experimental investigations of short fibre reinforced thermoplastics. The first chapters focus on two principal subjects: the mathematical and mechanical models governing composite properties and damage description. The subsequent chapters present numerical algorithms based on the Finite Element Method and the Boundary Element Method, both of which make explicit use of the composite’s microstructure. Further, the results of the numerical simulations are shown and compared to experimental results. Lastly, the book investigates deformation and failure of composite materials experimentally, explaining the applied methods and presenting the results for different volume fractions of fibres. This book is a valuable resource for applied mathematics, theoretical and experimental mechanical engineers as well as engineers in industry dealing with modelling and simulation of short fibre reinforced composites.

Multiscale Simulation Methods for Nanomaterials

Multiscale Simulation Methods for Nanomaterials
Author : Richard B. Ross,Sanat Mohanty
Publisher : John Wiley & Sons
Release Date : 2008-02-04
Category : Science
Total pages :350
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This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.

Multiscale Modeling, Simulation and Visualization and Their Potential for Future Aerospace Systems

Multiscale Modeling, Simulation and Visualization and Their Potential for Future Aerospace Systems
Author : Anonim
Publisher : Unknown
Release Date : 2002
Category : Composite materials
Total pages :442
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