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Materials Modelling

Materials Modelling
  • Author : English
  • Publisher :Unknown
  • Release Date :2020-11-26
  • Total pages :240
  • ISBN : 9781000112269
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Summary : In Materials Modelling: From Theory to Technology, a distinguished collection of authors has been assembled to celebrate the 60th birthday of Dr. R. Bullough, FRS and honor his contribution to the subject over the past 40 years. The volume explores subjects that have implications in a wide range of technologies, focusing on how basic research can be applied to real problems in science and engineering. Linking theory and technology, the book progresses from the theoretical background to current and future practical applications of modeling. Accessible to a diverse audience, it requires little specialist knowledge beyond a physics degree. The book is useful reading for postgraduates and researchers in condensed matter, nuclear engineering, and physical metallurgy, in addition to workers in R&D laboratories and the high technology industry.

Multiscale Materials Modelling

Multiscale Materials Modelling
  • Author : Z. X. Guo
  • Publisher :Unknown
  • Release Date :2007-05-31
  • Total pages :312
  • ISBN : 9781845693374
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Summary : 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

Materials Modelling Using Density Functional Theory

Materials Modelling Using Density Functional Theory
  • Author : Feliciano Giustino
  • Publisher :Unknown
  • Release Date :2014
  • Total pages :286
  • ISBN : 9780199662449
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Summary : This book is an introduction to the modern quantum theory of materials, and primarily addresses seniorundergraduate and first-year graduate students in the physical and chemical sciences, and in materials science and engineering. As advanced materials are becoming ubiquitous in every aspect of our life, the use of quantum mechanics to understand, predict, and design new materials is experiencing a fast-paced growth in academic and industrial research.Following this trend, atomistic materials modelling is becoming an important component of undergraduate science education, however there is still no book on this subject written primarily for anundergraduate readership. The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using quantum mechanics.

Introduction to Materials Modelling

Introduction to Materials Modelling
  • Author : Zoe Barber
  • Publisher :Unknown
  • Release Date :2005
  • Total pages :165
  • ISBN : STANFORD:36105114105591
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Summary : Introduction to materials modelling describes the use of computer simulation for the prediction and understanding of the structure and properties of materials. It has been based upon the Materials Modelling Masters course given at the Department of Materials Science and Metallurgy, University of Cambridge, UK, which is aimed particularly at graduate students with a background in any of the physical sciences.

Data Technology in Materials Modelling

Data Technology in Materials Modelling
  • Author : Martin Thomas Horsch,Silvia Chiacchiera,Welchy Leite Cavalcanti,Björn Schembera
  • Publisher :Unknown
  • Release Date :2021-03-20
  • Total pages :92
  • ISBN : 3030685969
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Summary : This open access book discusses advances in semantic interoperability for materials modelling, aiming at integrating data obtained from different methods and sources into common frameworks, and facilitating the development of platforms where simulation services in computational molecular engineering can be provided as well as coupled and linked to each other in a standardized and reliable way. The Virtual Materials Marketplace (VIMMP), which is open to all service providers and clients, provides a framework for offering and accessing such services, assisting the uptake of novel modelling and simulation approaches by SMEs, consultants, and industrial R&D end users. Semantic assets presented include the EngMeta metadata schema for research data infrastructures in simulation-based engineering and the collection of ontologies from VIMMP, including the ontology for simulation, modelling, and optimization (OSMO) and the VIMMP software ontology (VISO).

Advanced Materials Modelling for Structures

Advanced Materials Modelling for Structures
  • Author : Holm Altenbach,Serge Kruch
  • Publisher :Unknown
  • Release Date :2013-02-05
  • Total pages :361
  • ISBN : 9783642351679
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Summary : This volume presents the major outcome of the IUTAM symposium on “Advanced Materials Modeling for Structures”. It discusses advances in high temperature materials research, and also to provides a discussion the new horizon of this fundamental field of applied mechanics. The topics cover a large domain of research but place a particular emphasis on multiscale approaches at several length scales applied to non linear and heterogeneous materials. Discussions of new approaches are emphasised from various related disciplines, including metal physics, micromechanics, mathematical and computational mechanics.

Fundamentals of Materials Modelling for Metals Processing Technologies

Fundamentals of Materials Modelling for Metals Processing Technologies
  • Author : Jianguo Lin
  • Publisher :Unknown
  • Release Date :2015-03-24
  • Total pages :540
  • ISBN : 9781783264995
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Summary : This book provides a comprehensive introduction to the unique theory developed over years of research on materials and process modelling and its application in metal forming technologies. It starts with the introduction of fundamental theories on the mechanics of materials, computational mechanics and the formulation of unified constitutive equations. Particular attention is paid to elastic–plastic formulations for cold metal forming and unified elastic–viscoplastic constitutive equations for warm/hot metals processing. Damage in metal forming and numerical techniques to solve and determine the unified constitutive equations are also detailed. Examples are given for the application of the unified theories to solve practical problems encountered in metal forming processes. This is particularly useful to predict microstructure evolution in warm/hot metal forming processes. Crystal plasticity theories and modelling techniques with their applications in micro-forming are also introduced in the book. The book is self-contained and unified in presentation. The explanations are highlighted to capture the interest of curious readers and complete enough to provide the necessary background material to further explore/develop new theories and applications.

Drying of Polymeric and Solid Materials

Drying of Polymeric and Solid Materials
  • Author : Jean-Maurice Vergnaud
  • Publisher :Unknown
  • Release Date :2012-12-06
  • Total pages :336
  • ISBN : 9781447119548
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Summary : Drying of Polymeric and Solid Materials shows for the first time how the process of drying can be enhanced by combining mathematical and numerical models with experiments. The main advantages of this method are a significant saving of time and money. Numerical modelling can predict the kinetics of drying and the profiles of liquid concentration through the solid. This helps in the selection of optimal operational conditions. The simulation of the process is also crucial in the assessment of diffusity and the rate of evaporation.

Frontiers in Materials Modelling and Design

Frontiers in Materials Modelling and Design
  • Author : Vijay Kumar,Surajit Sengupta,Baldev Raj
  • Publisher :Unknown
  • Release Date :2012-12-06
  • Total pages :446
  • ISBN : 9783642804786
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Summary : It is about fifteen years since we started hearing about Computational Ma terials Science and Materials Modelling and Design. Fifteen years is a long time and all of us realise that the use of computational methods in the design of materials has not been rapid enough. We also know the reasons for this. Mate rials properties are not dependent on a single phenomenon. The properties of materials cover a wide range from electronic, thermal, mechanical to chemical and electro-chemical. Each of these class of properties depend on specific phe nomenon that takes place at different scales or levels of length from sub atomic to visible length levels. The energies controlling the phenomena also varies widely from a fraction of an electron volt to many joules. The complexity of materials are such that while models and methods for treating individual phenomenon have been perfected, incorporating them into a single programme taking into account the synergism is a formidable task. Two specific areas where the progress has been very rapid and substantive are prediction of phase stability and phase diagrams and embrittlement of steels by metalloids. The first three sections of the book contain papers which review the theoreti cal principles underlying materials modeling and simulations and show how they can be applied to the problems just mentioned. There is now a strong interest in designing new materials starting from nanoparticles and clusters.

Modelling of Engineering Materials

Modelling of Engineering Materials
  • Author : C. Lakshmana Rao,Abhijit P. Deshpande
  • Publisher :Unknown
  • Release Date :2014-07-02
  • Total pages :264
  • ISBN : 9781118919583
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Summary : Modelling of Engineering Materials presents the background that is necessary to understand the mathematical models that govern the mechanical response of engineering materials. The book provides the basics of continuum mechanics and helps the reader to use them to understand the development of nonlinear material response of solids and fluids used in engineering applications. A brief review of simplistic and linear models used to characterize the mechanical response of materials is presented. This is followed by a description of models that characterize the nonlinear response of solids and fluids from first principles. Emphasis is given to popular models that characterize the nonlinear response of materials. The book also presents case studies of materials, where a comprehensive discussion of material characterization, experimental techniques and constitutive model development, is presented. Common principles that govern material response of both solids and fluids within a unified framework are outlined. Mechanical response in the presence of non-mechanical fields such as thermal and electrical fields applied to special materials such as shape memory materials and piezoelectric materials is also explained within the same framework.

Handbook of Materials Modeling

Handbook of Materials Modeling
  • Author : Sidney Yip
  • Publisher :Unknown
  • Release Date :2007-11-17
  • Total pages :2965
  • ISBN : 9781402032868
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Summary : The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Materials Modelling

Materials Modelling
  • Author : English
  • Publisher :Unknown
  • Release Date :2020-11-26
  • Total pages :240
  • ISBN : 9781000157079
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Summary : In Materials Modelling: From Theory to Technology, a distinguished collection of authors has been assembled to celebrate the 60th birthday of Dr. R. Bullough, FRS and honor his contribution to the subject over the past 40 years. The volume explores subjects that have implications in a wide range of technologies, focusing on how basic research can be applied to real problems in science and engineering. Linking theory and technology, the book progresses from the theoretical background to current and future practical applications of modeling. Accessible to a diverse audience, it requires little specialist knowledge beyond a physics degree. The book is useful reading for postgraduates and researchers in condensed matter, nuclear engineering, and physical metallurgy, in addition to workers in R&D laboratories and the high technology industry.

Materials Modelling using Density Functional Theory

Materials Modelling using Density Functional Theory
  • Author : Feliciano Giustino
  • Publisher :Unknown
  • Release Date :2014-05-15
  • Total pages :304
  • ISBN : 9780191639432
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Summary : This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrödinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, and engineering who are approaching for the first time the study of materials at the atomic scale. The inspiring principle of the book is borrowed from one of the slogans of the Perl programming language, 'Easy things should be easy and hard things should be possible'. Following this philosophy, emphasis is placed on the unifying concepts, and on the frequent use of simple heuristic arguments to build on one's own intuition. The presentation style is somewhat cross disciplinary; an attempt is made to seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set of references to the original scientific literature and by exercises where all key steps and final results are indicated in order to facilitate learning. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory.

Data Technology in Materials Modelling

Data Technology in Materials Modelling
  • Author : Martin Thomas Horsch,Silvia Chiacchiera,Welchy Leite Cavalcanti,Björn Schembera
  • Publisher :Unknown
  • Release Date :2021-05-12
  • Total pages :92
  • ISBN : 9783030685973
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Summary : This open access book discusses advances in semantic interoperability for materials modelling, aiming at integrating data obtained from different methods and sources into common frameworks, and facilitating the development of platforms where simulation services in computational molecular engineering can be provided as well as coupled and linked to each other in a standardized and reliable way. The Virtual Materials Marketplace (VIMMP), which is open to all service providers and clients, provides a framework for offering and accessing such services, assisting the uptake of novel modelling and simulation approaches by SMEs, consultants, and industrial R&D end users. Semantic assets presented include the EngMeta metadata schema for research data infrastructures in simulation-based engineering and the collection of ontologies from VIMMP, including the ontology for simulation, modelling, and optimization (OSMO) and the VIMMP software ontology (VISO).

Modeling Materials

Modeling Materials
  • Author : Ellad B. Tadmor,Ronald E. Miller
  • Publisher :Unknown
  • Release Date :2011-11-24
  • Total pages :229
  • ISBN : 9781139500654
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Summary : 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.

Computational Materials Engineering

Computational Materials Engineering
  • Author : Maciej Pietrzyk,Lukasz Madej,Lukasz Rauch,Danuta Szeliga
  • Publisher :Unknown
  • Release Date :2015-07-14
  • Total pages :376
  • ISBN : 9780124167247
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Summary : Computational Materials Engineering: Achieving High Accuracy and Efficiency in Metals Processing Simulations describes the most common computer modeling and simulation techniques used in metals processing, from so-called "fast" models to more advanced multiscale models, also evaluating possible methods for improving computational accuracy and efficiency. Beginning with a discussion of conventional fast models like internal variable models for flow stress and microstructure evolution, the book moves on to advanced multiscale models, such as the CAFÉ method, which give insights into the phenomena occurring in materials in lower dimensional scales. The book then delves into the various methods that have been developed to deal with problems, including long computing times, lack of proof of the uniqueness of the solution, difficulties with convergence of numerical procedures, local minima in the objective function, and ill-posed problems. It then concludes with suggestions on how to improve accuracy and efficiency in computational materials modeling, and a best practices guide for selecting the best model for a particular application. Presents the numerical approaches for high-accuracy calculations Provides researchers with essential information on the methods capable of exact representation of microstructure morphology Helpful to those working on model classification, computing costs, heterogeneous hardware, modeling efficiency, numerical algorithms, metamodeling, sensitivity analysis, inverse method, clusters, heterogeneous architectures, grid environments, finite element, flow stress, internal variable method, microstructure evolution, and more Discusses several techniques to overcome modeling and simulation limitations, including distributed computing methods, (hyper) reduced-order-modeling techniques, regularization, statistical representation of material microstructure, and the Gaussian process Covers both software and hardware capabilities in the area of improved computer efficiency and reduction of computing time

Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures

Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures
  • Author : Eui-Hyeok Yang,Dibakar Datta,Junjun Ding,Grzegorz Hader
  • Publisher :Unknown
  • Release Date :2020-06-19
  • Total pages :534
  • ISBN : 9780128184769
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Summary : Synthesis, Modelling and Characterization of 2D Materials and Their Heterostructures provides a detailed discussion on the multiscale computational approach surrounding atomic, molecular and atomic-informed continuum models. In addition to a detailed theoretical description, this book provides example problems, sample code/script, and a discussion on how theoretical analysis provides insight into optimal experimental design. Furthermore, the book addresses the growth mechanism of these 2D materials, the formation of defects, and different lattice mismatch and interlayer interactions. Sections cover direct band gap, Raman scattering, extraordinary strong light matter interaction, layer dependent photoluminescence, and other physical properties. Explains multiscale computational techniques, from atomic to continuum scale, covering different time and length scales Provides fundamental theoretical insights, example problems, sample code and exercise problems Outlines major characterization and synthesis methods for different types of 2D materials

Computer Simulations of Dislocations

Computer Simulations of Dislocations
  • Author : Vasily Bulatov,Wei Cai
  • Publisher :Unknown
  • Release Date :2006-11-02
  • Total pages :300
  • ISBN : 9780191513664
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Summary : This book presents a broad collection of models and computational methods - from atomistic to continuum - applied to crystal dislocations. Its purpose is to help students and researchers in computational materials sciences to acquire practical knowledge of relevant simulation methods. Because their behavior spans multiple length and time scales, crystal dislocations present a common ground for an in-depth discussion of a variety of computational approaches, including their relative strengths, weaknesses and inter-connections. The details of the covered methods are presented in the form of "numerical recipes" and illustrated by case studies. A suite of simulation codes and data files is made available on the book's website to help the reader "to learn-by-doing" through solving the exercise problems offered in the book.

Sport Materials, Modelling and Simulation

Sport Materials, Modelling and Simulation
  • Author : Yan Wen Wu
  • Publisher :Unknown
  • Release Date :2011-02-12
  • Total pages :856
  • ISBN : 9783038135838
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Summary : Volume is indexed by Thomson Reuters CPCI-S (WoS). The goal of this special collection, with its more than 153 peer-reviewed papers,.was to provide a forum within which researchers, educators, engineers, and government officials involved in the general areas of Sports Materials, Modeling and Simulation could disseminate their latest research results and exchange views on future research directions to be taken in these fields.

Materials Modelling

Materials Modelling
  • Author : English
  • Publisher :Unknown
  • Release Date :1992-07-01
  • Total pages :240
  • ISBN : 0750301961
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Summary : In Materials Modelling: From Theory to Technology, a distinguished collection of authors has been assembled to celebrate the 60th birthday of Dr. R. Bullough, FRS and honor his contribution to the subject over the past 40 years. The volume explores subjects that have implications in a wide range of technologies, focusing on how basic research can be applied to real problems in science and engineering. Linking theory and technology, the book progresses from the theoretical background to current and future practical applications of modeling. Accessible to a diverse audience, it requires little specialist knowledge beyond a physics degree. The book is useful reading for postgraduates and researchers in condensed matter, nuclear engineering, and physical metallurgy, in addition to workers in R&D laboratories and the high technology industry.

Material Modelling

Material Modelling
  • Author : André Ferreira Costa Vieira
  • Publisher :Unknown
  • Release Date :2017
  • Total pages :565
  • ISBN : 1536121614
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Summary : This book endeavors to provide readers with the most up-to-date methodologies used to simulate and predict different features of material behaviors as well as their damage evolution and failure. Much of the information used in this book is from the authors' own research that has been conducted over the last years. This book contains a compilation of new developments in the creation and use of mathematical methodologies able to model material behaviors, including different materials and applications. Some of these recent methodologies enable researchers to investigate the mechanical behavior coupled with electrical or chemical behavior. Other methodologies model the mechanical behavior or its damage evolution and its failure based on a multiscale analysis. In addition, different approaches alternative to conventional finite element methods, such as new discretization meshless methods, different homogenisation methods or higher order formulations are also applied to model different materials. This book contains a total of nine chapters. The chapters have both new, original articles and review articles with updated and new information. Furthermore, the numerical methodologies presented among these chapters can be adapted to model other materials, therefore inspiring the readers for different applications.The target audience of this book are solid mechanics scientists, mathematicians and engineers in both universities and industries with an interest in the material model field. Readers should already have an in-depth knowledge of continuum mechanics and the finite element method applied to solids. It is not the aim of this book to introduce the reader to these subjects. Engineers and designers that are familiar with mechanical simulations will find that this book covers the latest developments and challenges useful either as a comprehensive review or an up-to-date report of the developments in the field of material modeling. The contributors include academic scientists from different countries in North (USA) and South America (Brazil, Cuba) as well as Europe (Italy, Portugal). Therefore, this book is internationally as well as multi-application oriented.