Introduction to Computational Materials Science

Fundamentals to Applications

Author: Richard LeSar

Publisher: Cambridge University Press

ISBN: 0521845874

Category: Science

Page: 414

View: 2138

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Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavior. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modeling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.
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Materials Design Using Computational Intelligence Techniques

Author: Shubhabrata Datta

Publisher: CRC Press

ISBN: 131535568X

Category: Mathematics

Page: 158

View: 2569

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Several statistical techniques are used for the design of materials through extraction of knowledge from existing data banks. These approaches are getting more attention with the application of computational intelligence techniques. This book illustrates the alternative but effective methods of designing materials, where models are developed through capturing the inherent correlations among the variables on the basis of available imprecise knowledge in the form of rules or database, as well as through the extraction of knowledge from experimental or industrial database, and using optimization tools.
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Metallurgy and Design of Alloys with Hierarchical Microstructures

Author: Krishnan K. Sankaran,Rajiv S. Mishra

Publisher: Elsevier

ISBN: 0128120258

Category: Technology & Engineering

Page: 506

View: 2013

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Metallurgy and Design of Alloys with Hierarchical Microstructures covers the fundamentals of processing-microstructure-property relationships and how multiple properties are balanced and optimized in materials with hierarchical microstructures widely used in critical applications. The discussion is based principally on metallic materials used in aircraft structures; however, because they have sufficiently diverse microstructures, the underlying principles can easily be extended to other materials systems. With the increasing microstructural complexity of structural materials, it is important for students, academic researchers and practicing engineers to possess the knowledge of how materials are optimized and how they will behave in service. The book integrates aspects of computational materials science, physical metallurgy, alloy design, process design, and structure-properties relationships, in a manner not done before. It fills a knowledge gap in the interrelationships of multiple microstructural and deformation mechanisms by applying the concepts and tools of designing microstructures for achieving combinations of engineering properties—such as strength, corrosion resistance, durability and damage tolerance in multi-component materials—used for critical structural applications. Discusses the science behind the properties and performance of advanced metallic materials Provides for the efficient design of materials and processes to satisfy targeted performance in materials and structures Enables the selection and development of new alloys for specific applications based upon evaluation of their microstructure as illustrated in this work
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Computational Materials Engineering

An Introduction to Microstructure Evolution

Author: Koenraad George Frans Janssens,Dierk Raabe,Ernest Kozeschnik,Mark A Miodownik,Britta Nestler

Publisher: Academic Press

ISBN: 9780080555492

Category: Technology & Engineering

Page: 360

View: 3931

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Computational Materials Engineering is an advanced introduction to the computer-aided modeling of essential material properties and behavior, including the physical, thermal and chemical parameters, as well as the mathematical tools used to perform simulations. Its emphasis will be on crystalline materials, which includes all metals. The basis of Computational Materials Engineering allows scientists and engineers to create virtual simulations of material behavior and properties, to better understand how a particular material works and performs and then use that knowledge to design improvements for particular material applications. The text displays knowledge of software designers, materials scientists and engineers, and those involved in materials applications like mechanical engineers, civil engineers, electrical engineers, and chemical engineers. Readers from students to practicing engineers to materials research scientists will find in this book a single source of the major elements that make up contemporary computer modeling of materials characteristics and behavior. The reader will gain an understanding of the underlying statistical and analytical tools that are the basis for modeling complex material interactions, including an understanding of computational thermodynamics and molecular kinetics; as well as various modeling systems. Finally, the book will offer the reader a variety of algorithms to use in solving typical modeling problems so that the theory presented herein can be put to real-world use. Balanced coverage of fundamentals of materials modeling, as well as more advanced aspects of modeling, such as modeling at all scales from the atomic to the molecular to the macro-material Concise, yet rigorous mathematical coverage of such analytical tools as the Potts type Monte Carlo method, cellular automata, phase field, dislocation dynamics and Finite Element Analysis in statistical and analytical modeling
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Structural Alloys for Nuclear Energy Applications

Author: Robert Odette,Steven Zinkle

Publisher: Newnes

ISBN: 012397349X

Category: Technology & Engineering

Page: 673

View: 8984

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High-performance alloys that can withstand operation in hazardous nuclear environments are critical to presentday in-service reactor support and maintenance and are foundational for reactor concepts of the future. With commercial nuclear energy vendors and operators facing the retirement of staff during the coming decades, much of the scholarly knowledge of nuclear materials pursuant to appropriate, impactful, and safe usage is at risk. Led by the multi-award winning editorial team of G. Robert Odette (UCSB) and Steven J. Zinkle (UTK/ORNL) and with contributions from leaders of each alloy discipline, Structural Alloys for Nuclear Energy Applications aids the next generation of researchers and industry staff developing and maintaining steels, nickel-base alloys, zirconium alloys, and other structural alloys in nuclear energy applications. This authoritative reference is a critical acquisition for institutions and individuals seeking state-of-the-art knowledge aided by the editors’ unique personal insight from decades of frontline research, engineering and management. Focuses on in-service irradiation, thermal, mechanical, and chemical performance capabilities. Covers the use of steels and other structural alloys in current fission technology, leading edge Generation-IV fission reactors, and future fusion power reactors. Provides a critical and comprehensive review of the state-of-the-art experimental knowledge base of reactor materials, for applications ranging from engineering safety and lifetime assessments to supporting the development of advanced computational models.
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Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Author: Errol G. Lewars

Publisher: Springer Science & Business Media

ISBN: 9048138604

Category: Science

Page: 664

View: 4240

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This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
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Introduction to Computational Methods in Many Body Physics

Author: Michael Bonitz,Dirk Semkat

Publisher: Rinton PressInc

ISBN: N.A

Category: Science

Page: 400

View: 3255

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This book is a multi-purpose and "user-friendly" textbook covering both fundamentals (in thermodynamics and statistical mechanics) and numerous applications. The emphasis is on simple derivations of simple results which can be compared with experimental data. The first half of the book covers basic thermodynamics, statistical ensembles, Boltzmann and quantum statistics; and the second half covers magnetism, electrostatic interactions (solutions and plasmas), non-equilibrium statistical mechanics, polymers, superfluidity, renormalization theory, and other specialized topics. This book, while serving well as a reference book for research scientists, is especially suitable as a textbook for a one-year statistical mechanics course for undergraduate students in physics, chemistry, engineering, biology, and material sciences. Alternatively, the first 5 chapters of the book can be used as the textbook for an undergraduate one-semester combined thermodynamics/statistical mechanics course (or statistical thermodynamics).
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Introduction to Computational Mass Transfer

With Applications to Chemical Engineering

Author: Kuo-Tsong Yu,Xigang Yuan

Publisher: Springer Science & Business Media

ISBN: 3642539114

Category: Science

Page: 337

View: 6704

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This book presents a new computational methodology called Computational Mass Transfer (CMT). It offers an approach to rigorously simulating the mass, heat and momentum transfer under turbulent flow conditions with the help of two newly published models, namely the C’2—εC’ model and the Reynolds mass flux model, especially with regard to predictions of concentration, temperature and velocity distributions in chemical and related processes. The book will also allow readers to understand the interfacial phenomena accompanying the mass transfer process and methods for modeling the interfacial effect, such as the influences of Marangoni convection and Rayleigh convection. The CMT methodology is demonstrated by means of its applications to typical separation and chemical reaction processes and equipment, including distillation, absorption, adsorption and chemical reactors. Professor Kuo-Tsong Yu is a Member of the Chinese Academy of Sciences. Dr. Xigang Yuan is a Professor at the School of Chemical Engineering and Technology, Tianjin University, China.
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Introduction to Design and Analysis with Advanced Composite Materials

Author: Stephen R. Swanson

Publisher: N.A

ISBN: N.A

Category: Technology & Engineering

Page: 249

View: 2518

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Focusing on fundamentals while presenting more advanced topics, this introductory text, by presenting basic analytic and design principles, offers the knowledge required to effectively design structures, using advanced composite materials. It examines material forms, properties and manufacturing techniques.
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