Materials Modelling Using Density Functional Theory

Materials Modelling Using Density Functional Theory
Author: Feliciano Giustino
Publsiher: Oxford University Press, USA
Total Pages: 303
Release: 2014
Genre: Science
ISBN: 9780199662449

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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.

Introduction to Materials Modelling

Introduction to Materials Modelling
Author: Zoe Barber
Publsiher: Maney Publishing
Total Pages: 180
Release: 2005
Genre: Materials
ISBN: STANFORD:36105114105591

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'Materials modelling' describes the use of computer simulation for the prediction and understanding of the structure and properties of materials. The book covers a wide range of techniques, from the atomistic and quantum scale up to the continuum level, and introduces their applications in metals, ceramics, polymers and alloys. It has been based upon the Masters course in 'Materials Modelling' 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.

Material Modelling

Material Modelling
Author: André Ferreira Costa Vieira
Publsiher: Unknown
Total Pages: 0
Release: 2017
Genre: Materials
ISBN: 1536121614

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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.

Modeling Materials

Modeling Materials
Author: Ellad B. Tadmor,Ronald E. Miller
Publsiher: Cambridge University Press
Total Pages: 135
Release: 2011-11-24
Genre: Science
ISBN: 9781139500654

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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.

Handbook of Materials Modeling

Handbook of Materials Modeling
Author: Sidney Yip
Publsiher: Springer Science & Business Media
Total Pages: 2965
Release: 2007-11-17
Genre: Science
ISBN: 9781402032868

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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 Using Density Functional Theory

Materials Modelling Using Density Functional Theory
Author: Feliciano Giustino
Publsiher: Oxford University Press
Total Pages: 303
Release: 2014
Genre: Science
ISBN: 9780199662432

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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.

Data Technology in Materials Modelling

Data Technology in Materials Modelling
Author: Martin Thomas Horsch,Silvia Chiacchiera,Welchy Leite Cavalcanti,Björn Schembera
Publsiher: Springer Nature
Total Pages: 92
Release: 2021-03-19
Genre: Technology & Engineering
ISBN: 9783030685973

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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).

Multiscale Materials Modelling

Multiscale Materials Modelling
Author: Z. X. Guo
Publsiher: Elsevier
Total Pages: 312
Release: 2007-05-31
Genre: Technology & Engineering
ISBN: 9781845693374

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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