Materials Modelling Using Density Functional Theory

Materials Modelling Using Density Functional Theory
Author: Feliciano Giustino
Publsiher: Oxford University Press (UK)
Total Pages: 286
Release: 2014
ISBN 10: 0199662444
ISBN 13: 9780199662449
Language: EN, FR, DE, ES & NL

Materials Modelling Using Density Functional Theory Book Review:

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.

Materials Modelling

Materials Modelling
Author: English
Publsiher: CRC Press
Total Pages: 240
Release: 2020-11-26
ISBN 10: 1000112268
ISBN 13: 9781000112269
Language: EN, FR, DE, ES & NL

Materials Modelling Book Review:

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.

Data Technology in Materials Modelling

Data Technology in Materials Modelling
Author: Martin Thomas Horsch,Silvia Chiacchiera,Welchy Leite Cavalcanti,Björn Schembera
Publsiher: Springer
Total Pages: 92
Release: 2021-03-20
ISBN 10: 9783030685966
ISBN 13: 3030685969
Language: EN, FR, DE, ES & NL

Data Technology in Materials Modelling Book Review:

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
ISBN 10: 184569337X
ISBN 13: 9781845693374
Language: EN, FR, DE, ES & NL

Multiscale Materials Modelling Book Review:

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

Handbook of Materials Modeling

Handbook of Materials Modeling
Author: Sidney Yip
Publsiher: Springer Science & Business Media
Total Pages: 2965
Release: 2007-11-17
ISBN 10: 1402032862
ISBN 13: 9781402032868
Language: EN, FR, DE, ES & NL

Handbook of Materials Modeling Book Review:

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.

Frontiers in Materials Modelling and Design

Frontiers in Materials Modelling and Design
Author: Vijay Kumar,Surajit Sengupta,Baldev Raj
Publsiher: Springer Science & Business Media
Total Pages: 446
Release: 2012-12-06
ISBN 10: 3642804780
ISBN 13: 9783642804786
Language: EN, FR, DE, ES & NL

Frontiers in Materials Modelling and Design Book Review:

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.

Introduction to Materials Modelling

Introduction to Materials Modelling
Author: Zoe Barber
Publsiher: Maney Pub
Total Pages: 165
Release: 2005
ISBN 10: 1928374650XXX
ISBN 13: STANFORD:36105114105591
Language: EN, FR, DE, ES & NL

Introduction to Materials Modelling Book Review:

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.

Modeling Materials

Modeling Materials
Author: Ellad B. Tadmor,Ronald E. Miller
Publsiher: Cambridge University Press
Total Pages: 135
Release: 2011-11-24
ISBN 10: 1139500651
ISBN 13: 9781139500654
Language: EN, FR, DE, ES & NL

Modeling Materials Book Review:

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.

Modeling Materials

Modeling Materials
Author: Ellad B. Tadmor,Ronald E. Miller
Publsiher: Cambridge University Press
Total Pages: 786
Release: 2011-11-24
ISBN 10: 9780521856980
ISBN 13: 0521856981
Language: EN, FR, DE, ES & NL

Modeling Materials Book Review:

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.

Advanced Materials Modelling for Structures

Advanced Materials Modelling for Structures
Author: Holm Altenbach,Serge Kruch
Publsiher: Springer Science & Business Media
Total Pages: 361
Release: 2013-02-05
ISBN 10: 3642351670
ISBN 13: 9783642351679
Language: EN, FR, DE, ES & NL

Advanced Materials Modelling for Structures Book Review:

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.

Modelling of Engineering Materials

Modelling of Engineering Materials
Author: C. Lakshmana Rao,Abhijit P. Deshpande
Publsiher: John Wiley & Sons
Total Pages: 264
Release: 2014-07-02
ISBN 10: 1118919580
ISBN 13: 9781118919583
Language: EN, FR, DE, ES & NL

Modelling of Engineering Materials Book Review:

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.

Drying of Polymeric and Solid Materials

Drying of Polymeric and Solid Materials
Author: Jean-Maurice Vergnaud
Publsiher: Springer Science & Business Media
Total Pages: 336
Release: 2012-12-06
ISBN 10: 1447119541
ISBN 13: 9781447119548
Language: EN, FR, DE, ES & NL

Drying of Polymeric and Solid Materials Book Review:

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.

Computer Simulation of Porous Materials

Computer Simulation of Porous Materials
Author: Kim E. Jelfs
Publsiher: Royal Society of Chemistry
Total Pages: 312
Release: 2021-09-08
ISBN 10: 1788019008
ISBN 13: 9781788019002
Language: EN, FR, DE, ES & NL

Computer Simulation of Porous Materials Book Review:

This book covers key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to rationalise or predict a range of properties.

Material Modelling

Material Modelling
Author: André Ferreira Costa Vieira
Publsiher: Nova Science Publishers
Total Pages: 215
Release: 2017
ISBN 10: 9781536121926
ISBN 13: 1536121924
Language: EN, FR, DE, ES & NL

Material Modelling Book Review:

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 homogenization 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
Author: English
Publsiher: CRC Press
Total Pages: 240
Release: 2020-11-26
ISBN 10: 1000157075
ISBN 13: 9781000157079
Language: EN, FR, DE, ES & NL

Materials Modelling Book Review:

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
Publsiher: OUP Oxford
Total Pages: 304
Release: 2014-05-15
ISBN 10: 0191639435
ISBN 13: 9780191639432
Language: EN, FR, DE, ES & NL

Materials Modelling using Density Functional Theory Book Review:

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.

Numerical Modeling in Materials Science and Engineering

Numerical Modeling in Materials Science and Engineering
Author: Michel Rappaz,Michel Bellet,Michel Deville
Publsiher: Springer Science & Business Media
Total Pages: 540
Release: 2010-03-11
ISBN 10: 3642118216
ISBN 13: 9783642118210
Language: EN, FR, DE, ES & NL

Numerical Modeling in Materials Science and Engineering Book Review:

Computing application to materials science is one of the fastest-growing research areas. This book introduces the concepts and methodologies related to the modeling of the complex phenomena occurring in materials processing. It is intended for undergraduate and graduate students in materials science and engineering, mechanical engineering and physics, and for engineering professionals or researchers.

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: 2021-05-12
ISBN 10: 3030685977
ISBN 13: 9783030685973
Language: EN, FR, DE, ES & NL

Data Technology in Materials Modelling Book Review:

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).

Computational Materials Engineering

Computational Materials Engineering
Author: Maciej Pietrzyk,Lukasz Madej,Lukasz Rauch,Danuta Szeliga
Publsiher: Butterworth-Heinemann
Total Pages: 376
Release: 2015-07-14
ISBN 10: 0124167241
ISBN 13: 9780124167247
Language: EN, FR, DE, ES & NL

Computational Materials Engineering Book Review:

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

Fundamentals of Materials Modelling for Metals Processing Technologies

Fundamentals of Materials Modelling for Metals Processing Technologies
Author: Jianguo Lin
Publsiher: World Scientific Publishing Company
Total Pages: 540
Release: 2015-03-24
ISBN 10: 1783264993
ISBN 13: 9781783264995
Language: EN, FR, DE, ES & NL

Fundamentals of Materials Modelling for Metals Processing Technologies Book Review:

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.