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Materials Modelling Using Density Functional Theory

Materials Modelling Using Density Functional Theory
Properties and Predictions

by Feliciano Giustino

  • Publisher : Oxford University Press (UK)
  • Release : 2014
  • Pages : 286
  • ISBN : 0199662444
  • Language : En, Es, Fr & De
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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
A Book

by Zoe Barber

  • Publisher : Maney Pub
  • Release : 2005
  • Pages : 165
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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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.

Materials Modelling

Materials Modelling
From Theory to Technology

by English

  • Publisher : CRC Press
  • Release : 2020-11-26
  • Pages : 240
  • ISBN : 1000112268
  • Language : En, Es, Fr & De
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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
Theories and Applications

by Jianguo Lin

  • Publisher : World Scientific Publishing Company
  • Release : 2015-03-24
  • Pages : 540
  • ISBN : 1783264993
  • Language : En, Es, Fr & De
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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.

Advanced Materials Modelling for Structures

Advanced Materials Modelling for Structures
A Book

by Holm Altenbach,Serge Kruch

  • Publisher : Springer Science & Business Media
  • Release : 2013-02-05
  • Pages : 361
  • ISBN : 3642351670
  • Language : En, Es, Fr & De
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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.

Sport Materials, Modelling and Simulation

Sport Materials, Modelling and Simulation
A Book

by Yan Wen Wu

  • Publisher : Trans Tech Publications Ltd
  • Release : 2011-02-12
  • Pages : 856
  • ISBN : 3038135836
  • Language : En, Es, Fr & De
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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
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1999
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Materials Modeling, Simulation, and Characterization

Materials Modeling, Simulation, and Characterization
A Book

by En Hou Han,Guang Hong Lu,Xiao Lin Shu

  • Publisher : Trans Tech Publications Ltd
  • Release : 2011-06-10
  • Pages : 500
  • ISBN : 3038134716
  • Language : En, Es, Fr & De
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Selected, peer reviewed papers from the IUMRS-ICA 2010, 11th IUMRS International Conference in Asia, September 25-28, 2010, Qingdao, China

Integral Materials Modelling

Integral Materials Modelling
A Book

by G. Gottstein

  • Publisher : Unknown Publisher
  • Release : 2001
  • Pages : 188
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Physics and chemistry of hydrogen in materials

Physics and chemistry of hydrogen in materials
modelling by muon implantation ; a discussion, held 8 and 9 June 1994

by S. F. J. Cox

  • Publisher : Unknown Publisher
  • Release : 1995
  • Pages : 165
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Material Modelling

Material Modelling
Applications, Challenges and Research

by André Ferreira Costa Vieira

  • Publisher : Nova Science Publishers
  • Release : 2017
  • Pages : 215
  • ISBN : 9781536121926
  • Language : En, Es, Fr & De
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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 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.

Integral Materials Modelling

Integral Materials Modelling
SFB 370 ; 2nd International Symposium ; [11 September 2002, Aachen, Germany]

by Martin Deilmann

  • Publisher : Unknown Publisher
  • Release : 2003
  • Pages : 150
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Fundamentals of Materials Modelling for Hot Stamping of UHSS Panels with Graded Properties

Fundamentals of Materials Modelling for Hot Stamping of UHSS Panels with Graded Properties
A Book

by Nan Li

  • Publisher : Unknown Publisher
  • Release : 2013
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Multiscale Modeling and Analysis for Materials Simulation

Multiscale Modeling and Analysis for Materials Simulation
A Book

by Weizhu Bao,Qiang Du

  • Publisher : World Scientific
  • Release : 2012
  • Pages : 284
  • ISBN : 9814360902
  • Language : En, Es, Fr & De
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The Institute for Mathematical Sciences at the National University of Singapore hosted a two-month research program on OC Mathematical Theory and Numerical Methods for Computational Materials Simulation and DesignOCO from 1 July to 31 August 2009. As an important part of the program, tutorials and special lectures were given by leading experts in the fields for participating graduate students and junior researchers. This invaluable volume collects four expanded lecture notes with self-contained tutorials. They cover a number of aspects on multiscale modeling, analysis and simulations for problems arising from materials science including some critical components in computational prediction of materials properties such as the multiscale properties of complex materials, properties of defects, interfaces and material microstructures under different conditions, critical issues in developing efficient numerical methods and analytic frameworks for complex and multiscale materials models. This volume serves to inspire graduate students and researchers who choose to embark into original research work in these fields.

107-1 Hearings: Energy and Water Development Appropriations for 2002, Part 4, 2001

107-1 Hearings: Energy and Water Development Appropriations for 2002, Part 4, 2001
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 2001
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Modeling Materials

Modeling Materials
Continuum, Atomistic and Multiscale Techniques

by Ellad B. Tadmor,Ronald E. Miller

  • Publisher : Cambridge University Press
  • Release : 2011-11-24
  • Pages : 329
  • ISBN : 1139500651
  • Language : En, Es, Fr & De
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Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.

Multiscale Materials Modelling Using DFT-based Localization Relationships

Multiscale Materials Modelling Using DFT-based Localization Relationships
A Book

by Anshuman Singh Bhadauria

  • Publisher : Unknown Publisher
  • Release : 2016
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Multiscale modelling is the need of the hour, and this can be con rmed from the fact that several initiatives have been taken to bring together researchers from di erent domains by formation of projects like Integrated Computational Materials Engineering (ICME), Materials Genome Initiative etc. This increasing interest can be pertained to the fact that there is a need for creating new materials with desired e ective properties for new applications like Additive Manufacturing (AM). Until recently the discovery of new materials was based on empirical methods of trial and error, which takes roughly twenty years to bring in a new material into manufacturing. Therefore, it is important to address these two difficult problems. First is Multiscale modelling, which enables communication between constitutive models at di erent length scales, thus improving accuracy of failure predictions and second, is Accelerated Material Discovery, which can reduce the development time of new materials with desired properties. As it turns out, both these problems are closely related and can be addressed simultaneously. The key to success in both these areas is making problem solving data driven, i.e., convertint these non-trivial problems Big Data friendly so that the techniques from Data Science can be used for building scalable, robust and computationally efficient solutions. Another good reason to use data science for these problems is that it makes data reusable i.e., data that was produced during solution of one problem can be used in solving another problem by establishing syntactic material databases, where not only e ective properties but also the internal structure of the materials is readily available. In this thesis, one such mathematical framework called Material Knowledge Systems (MKS) is used to solve both the above mentioned problems. MKS is derived from the Statistical Continuum theories, and has been successfully implemented in real world problems. MKS is based on the rigorous mathematical framework called Material Sensitive Design (MSD), which is further derived from generalized homogenization theories. MSD provides a rigorous methodology for quanti cation of the internal structure of the material, which spans multiple length and time scales with a microstructure function . But the biggest achievement of MSD is that it allows us to incorporate the n-point spatial correlations in the homogenization theories. Also it addresses the problem of localization, which has been under addressed as compared to the homogenization problems. The use of n-point spatial correlations to represent the internal structure of the material is very rigorous, thus, the amount of structural information is substantially large. To deal with this increased amount of information, dimensional reduction techniques like Principal Component Analysis, Naive Bayes etc., from the eld of Data Science. Using these techniques, the material designer can not only visualize the structure-property linkages, but can also begin to solve the inverse problem of creating microstructures using hybrid processes which exhibit the desired effective properties. These linkages are also called Property-Structure-Process (PSP) relations. Establishment of such PSP linkages will change the way how materials are created in the future.

Materials Modelling for Energy Harvesting

Materials Modelling for Energy Harvesting
From Conversion to Application Through Storage

by Amitava Banerjee

  • Publisher : Unknown Publisher
  • Release : 2019
  • Pages : 96
  • ISBN : 9789151305448
  • Language : En, Es, Fr & De
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ASME Press Series on Materials, Modelling, and Computation

ASME Press Series on Materials, Modelling, and Computation
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1991
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Materials Modelling of Halide Perovskites and Related Compounds

Materials Modelling of Halide Perovskites and Related Compounds
A Book

by Ruo Xi Yang

  • Publisher : Unknown Publisher
  • Release : 2018
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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