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Materials Modelling

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Materials Modelling Using Density Functional Theory

Materials Modelling Using Density Functional Theory Book
Author : Feliciano Giustino
Publisher : Oxford University Press (UK)
Release : 2014
ISBN : 0199662444
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Zoe Barber
Publisher : Maney Pub
Release : 2005
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Martin Thomas Horsch,Silvia Chiacchiera,Welchy Leite Cavalcanti,Björn Schembera
Publisher : Springer
Release : 2021-03-20
ISBN : 9783030685966
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Holm Altenbach,Serge Kruch
Publisher : Springer Science & Business Media
Release : 2013-02-05
ISBN : 3642351670
Language : En, Es, Fr & De

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Book Description :

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.

Frontiers in Materials Modelling and Design

Frontiers in Materials Modelling and Design Book
Author : Vijay Kumar,Surajit Sengupta,Baldev Raj
Publisher : Springer Science & Business Media
Release : 2012-12-06
ISBN : 3642804780
Language : En, Es, Fr & De

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Book Description :

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.

Drying of Polymeric and Solid Materials

Drying of Polymeric and Solid Materials Book
Author : Jean-Maurice Vergnaud
Publisher : Springer Science & Business Media
Release : 2012-12-06
ISBN : 1447119541
Language : En, Es, Fr & De

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Book Description :

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.

Multiscale Materials Modelling

Multiscale Materials Modelling Book
Author : Z. X. Guo
Publisher : Elsevier
Release : 2007-05-31
ISBN : 184569337X
Language : En, Es, Fr & De

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Book Description :

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

Advances in Mathematical Modelling of Composite Materials

Advances in Mathematical Modelling of Composite Materials Book
Author : Konstantin Z. Markov
Publisher : World Scientific
Release : 1994
ISBN : 9789810216443
Language : En, Es, Fr & De

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Book Description :

This volume contains papers of leading experts in the modern continuum theory of composite materials. The papers expose in detail the newest ideas, approaches, results and perspectives in this broadly interdisciplinary field ranging from pure and applied mathematics, mechanics, physics and materials science. The emphasis is on mathematical modelling and model analysis of the mechanical behaviour and strength of composites, including methods of predicting effective macroscopic properties (dielectric, elastic, nonlinear, inelastic, plastic and thermoplastic) from known microstructures.

Modeling Materials

Modeling Materials Book
Author : Ellad B. Tadmor,Ronald E. Miller
Publisher : Cambridge University Press
Release : 2011-11-24
ISBN : 9780521856980
Language : En, Es, Fr & De

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Book Description :

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.

Data Technology in Materials Modelling

Data Technology in Materials Modelling Book
Author : Martin Thomas Horsch,Silvia Chiacchiera,Welchy Leite Cavalcanti,Björn Schembera
Publisher : Springer Nature
Release : 2021-05-12
ISBN : 3030685977
Language : En, Es, Fr & De

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Book Description :

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).

Handbook of Materials Modeling

Handbook of Materials Modeling Book
Author : Sidney Yip
Publisher : Springer Science & Business Media
Release : 2007-11-17
ISBN : 1402032862
Language : En, Es, Fr & De

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Book Description :

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.

Sport Materials Modelling and Simulation

Sport Materials  Modelling and Simulation Book
Author : Yan Wen Wu
Publisher : Trans Tech Publications Ltd
Release : 2011-02-12
ISBN : 3038135836
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : English
Publisher : CRC Press
Release : 1992-07-01
ISBN : 9780750301961
Language : En, Es, Fr & De

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Book Description :

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.

Synthesis Modelling and Characterization of 2D Materials and their Heterostructures

Synthesis  Modelling and Characterization of 2D Materials and their Heterostructures Book
Author : Eui-Hyeok Yang,Dibakar Datta,Junjun Ding,Grzegorz Hader
Publisher : Elsevier
Release : 2020-06-19
ISBN : 0128184760
Language : En, Es, Fr & De

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Book Description :

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

Materials Modelling

Materials Modelling Book
Author : English
Publisher : CRC Press
Release : 2020-11-26
ISBN : 1000112268
Language : En, Es, Fr & De

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Book Description :

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.

Fundamentals of Materials Modelling for Metals Processing Technologies

Fundamentals of Materials Modelling for Metals Processing Technologies Book
Author : Jianguo Lin
Publisher : World Scientific Publishing Company
Release : 2015-03-24
ISBN : 1783264993
Language : En, Es, Fr & De

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Book Description :

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.

Material Modelling

Material Modelling Book
Author : André Ferreira Costa Vieira
Publisher : Unknown
Release : 2017
ISBN : 9781536121612
Language : En, Es, Fr & De

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Book Description :

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.

Materials Modelling

Materials Modelling Book
Author : Anonim
Publisher : Unknown
Release : 1999
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Materials Modelling book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Continuum Scale Simulation of Engineering Materials

Continuum Scale Simulation of Engineering Materials Book
Author : Dierk Raabe,Franz Roters,Frédéric Barlat,Long-Qing Chen
Publisher : John Wiley & Sons
Release : 2004-08-06
ISBN : 9783527307609
Language : En, Es, Fr & De

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Book Description :

This book fills a gap by presenting our current knowledge and understanding of continuum-based concepts behind computational methods used for microstructure and process simulation of engineering materials above the atomic scale. The volume provides an excellent overview on the different methods, comparing the different methods in terms of their respective particular weaknesses and advantages. This trains readers to identify appropriate approaches to the new challenges that emerge every day in this exciting domain. Divided into three main parts, the first is a basic overview covering fundamental key methods in the field of continuum scale materials simulation. The second one then goes on to look at applications of these methods to the prediction of microstructures, dealing with explicit simulation examples, while the third part discusses example applications in the field of process simulation. By presenting a spectrum of different computational approaches to materials, the book aims to initiate the development of corresponding virtual laboratories in the industry in which these methods are exploited. As such, it addresses graduates and undergraduates, lecturers, materials scientists and engineers, physicists, biologists, chemists, mathematicians, and mechanical engineers.

Numerical Analysis and Modelling of Composite Materials

Numerical Analysis and Modelling of Composite Materials Book
Author : J.W. Bull
Publisher : Springer Science & Business Media
Release : 2012-12-06
ISBN : 9401106037
Language : En, Es, Fr & De

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Book Description :

Composite materials are increasingly used in many applications because they offer the engineer a range of advantages over traditional materials. They are often used in situations where a specified level of performance is required, but where the cost of testing the materials under the extremes of those specifications is very high. In order to solve this problem, engineers are turning to computer Modelling to evaluate the materials under the range of conditions they are likely to encounter. Many of these analyses are carried out in isolation, and yet the evaluation of a range of composites can be carried out using the same basic principles. In this new book the editor has brought together an international panel of authors, each of whom is working on the analysis and Modelling of composite materials. The overage of the book is deliberately wide; to illustrate that similar principles and methods can be used to model and evaluate a wide range of materials. It is also hoped that, by bringing together this range of topics, the insight gained in the study of one composite can be recognized and utilized in the study of others. Professional engineers involved in the specification and testing of composite material structures will find this book an invaluable resource in the course of their work. It will also be of interest to those industrial and academic engineers involved in the design, development, manufacture and applications of composite materials.