Introduction to Computational Materials Science

Author: Richard LeSar
Publisher: Cambridge University Press
ISBN: 9780521845878
Release Date: 2013-03-28
Genre: Science

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.

Introduction to Computational Materials Science

Author: Richard LeSar
Publisher: Cambridge University Press
ISBN: 9781107328143
Release Date: 2013-03-28
Genre: Technology & Engineering

Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. 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. Modelling 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.

Introduction to Computational Materials Science

Author: Richard LeSar
Publisher:
ISBN: 1107334586
Release Date: 2013
Genre: Materials science

"Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. 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.

Computational Materials Engineering

Author: Koenraad George Frans Janssens
Publisher: Academic Press
ISBN: 0080555497
Release Date: 2010-07-26
Genre: Technology & Engineering

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

Computational Materials Science

Author: June Gunn Lee
Publisher: CRC Press
ISBN: 9781498749763
Release Date: 2016-11-25
Genre: Science

This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

Modeling Materials

Author: Ellad B. Tadmor
Publisher: Cambridge University Press
ISBN: 9781139500654
Release Date: 2011-11-24
Genre: Science

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.

Continuum Scale Simulation of Engineering Materials

Author: Dierk Raabe
Publisher: John Wiley & Sons
ISBN: 9783527604210
Release Date: 2006-03-06
Genre: Technology & Engineering

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.

Fundamentals of Radiation Materials Science

Author: Gary S. Was
Publisher: Springer
ISBN: 9781493934386
Release Date: 2016-07-08
Genre: Technology & Engineering

The revised second edition of this established text offers readers a significantly expanded introduction to the effects of radiation on metals and alloys. It describes the various processes that occur when energetic particles strike a solid, inducing changes to the physical and mechanical properties of the material. Specifically it covers particle interaction with the metals and alloys used in nuclear reactor cores and hence subject to intense radiation fields. It describes the basics of particle-atom interaction for a range of particle types, the amount and spatial extent of the resulting radiation damage, the physical effects of irradiation and the changes in mechanical behavior of irradiated metals and alloys. Updated throughout, some major enhancements for the new edition include improved treatment of low- and intermediate-energy elastic collisions and stopping power, expanded sections on molecular dynamics and kinetic Monte Carlo methodologies describing collision cascade evolution, new treatment of the multi-frequency model of diffusion, numerous examples of RIS in austenitic and ferritic-martensitic alloys, expanded treatment of in-cascade defect clustering, cluster evolution, and cluster mobility, new discussion of void behavior near grain boundaries, a new section on ion beam assisted deposition, and reorganization of hardening, creep and fracture of irradiated materials (Chaps 12-14) to provide a smoother and more integrated transition between the topics. The book also contains two new chapters. Chapter 15 focuses on the fundamentals of corrosion and stress corrosion cracking, covering forms of corrosion, corrosion thermodynamics, corrosion kinetics, polarization theory, passivity, crevice corrosion, and stress corrosion cracking. Chapter 16 extends this treatment and considers the effects of irradiation on corrosion and environmentally assisted corrosion, including the effects of irradiation on water chemistry and the mechanisms of irradiation-induced stress corrosion cracking. The book maintains the previous style, concepts are developed systematically and quantitatively, supported by worked examples, references for further reading and end-of-chapter problem sets. Aimed primarily at students of materials sciences and nuclear engineering, the book will also provide a valuable resource for academic and industrial research professionals. Reviews of the first edition: "...nomenclature, problems and separate bibliography at the end of each chapter allow to the reader to reach a straightforward understanding of the subject, part by part. ... this book is very pleasant to read, well documented and can be seen as a very good introduction to the effects of irradiation on matter, or as a good references compilation for experimented readers." - Pauly Nicolas, Physicalia Magazine, Vol. 30 (1), 2008 “The text provides enough fundamental material to explain the science and theory behind radiation effects in solids, but is also written at a high enough level to be useful for professional scientists. Its organization suits a graduate level materials or nuclear science course... the text was written by a noted expert and active researcher in the field of radiation effects in metals, the selection and organization of the material is excellent... may well become a necessary reference for graduate students and researchers in radiation materials science.” - L.M. Dougherty, 07/11/2008, JOM, the Member Journal of The Minerals, Metals and Materials Society.

Introduction to Computational Science

Author: Angela B. Shiflet
Publisher: Princeton University Press
ISBN: 9781400850556
Release Date: 2014-03-30
Genre: Computers

Computational science is an exciting new field at the intersection of the sciences, computer science, and mathematics because much scientific investigation now involves computing as well as theory and experiment. This textbook provides students with a versatile and accessible introduction to the subject. It assumes only a background in high school algebra, enables instructors to follow tailored pathways through the material, and is the only textbook of its kind designed specifically for an introductory course in the computational science and engineering curriculum. While the text itself is generic, an accompanying website offers tutorials and files in a variety of software packages. This fully updated and expanded edition features two new chapters on agent-based simulations and modeling with matrices, ten new project modules, and an additional module on diffusion. Besides increased treatment of high-performance computing and its applications, the book also includes additional quick review questions with answers, exercises, and individual and team projects. The only introductory textbook of its kind—now fully updated and expanded Features two new chapters on agent-based simulations and modeling with matrices Increased coverage of high-performance computing and its applications Includes additional modules, review questions, exercises, and projects An online instructor's manual with exercise answers, selected project solutions, and a test bank and solutions (available only to professors) An online illustration package is available to professors

Crystal Plasticity Finite Element Methods

Author: Franz Roters
Publisher: John Wiley & Sons
ISBN: 9783527642090
Release Date: 2011-08-04
Genre: Technology & Engineering

Written by the leading experts in computational materials science, this handy reference concisely reviews the most important aspects of plasticity modeling: constitutive laws, phase transformations, texture methods, continuum approaches and damage mechanisms. As a result, it provides the knowledge needed to avoid failures in critical systems udner mechanical load. With its various application examples to micro- and macrostructure mechanics, this is an invaluable resource for mechanical engineers as well as for researchers wanting to improve on this method and extend its outreach.

Nitride Phosphors and Solid State Lighting

Author: Rong-Jun Xie
Publisher: CRC Press
ISBN: 9781439830123
Release Date: 2016-04-19
Genre: Technology & Engineering

Nitride Phosphors and Solid-State Lighting provides an in-depth introduction to the crystal chemistry, synthesis, luminescence, and applications of phosphor materials for solid-state lighting, mainly focusing on new nitride phosphors. Drawing on their extensive experimental work, the authors offer a multidisciplinary study of phosphor materials that encompasses materials science, inorganic chemistry, solid-state chemistry, solid-state physics, optical spectroscopy, crystal field theory, and computational materials science. The book begins with an introduction to the principles, semiconductor/phosphor materials, and characterizations of solid-state lighting and white light-emitting diodes (LEDs). It then discusses the optical and luminescence processes occurring in optically active centers of solid materials and presents the photoluminescence properties of traditional phosphors for white LEDs, including garnets, aluminates, silicates, sulfides, oxysulfides, phosphates, and scheelites. The remainder of the text focuses on newly developed nitride phosphors. The authors describe the crystal chemistry of general nitride compounds, the crystal structure and photoluminescence properties of new nitride phosphors, and synthetic methods for preparing nitride phosphors. They detail the structural analysis of nitride phosphors and present experimental and computational results of typical nitride phosphors. The authors also examine key issues, such as excitation and emission spectra, thermal quenching, and quantum efficiency. The final chapter explores applications of nitride phosphors in white LEDs for general lighting and LCD backlight purposes. Covering novel luminescent materials, this book brings you up to date on the evolving field of solid-state lighting. It illustrates the fundamentals, synthesis, properties, and applications of the latest nitride phosphor materials.

Fundamentals of Materials Modelling for Metals Processing Technologies

Author: Jianguo Lin
Publisher: World Scientific Publishing Company
ISBN: 9781783264995
Release Date: 2015-03-24
Genre: Technology & Engineering

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.

Introduction to Computational Social Science

Author: Claudio Cioffi-Revilla
Publisher: Springer
ISBN: 9783319501314
Release Date: 2017-06-22
Genre: Computers

This textbook provides a comprehensive and reader-friendly introduction to the field of computational social science (CSS). Presenting a unified treatment, the text examines in detail the four key methodological approaches of automated social information extraction, social network analysis, social complexity theory, and social simulation modeling. This updated new edition has been enhanced with numerous review questions and exercises to test what has been learned, deepen understanding through problem-solving, and to practice writing code to implement ideas. Topics and features: contains more than a thousand questions and exercises, together with a list of acronyms and a glossary; examines the similarities and differences between computers and social systems; presents a focus on automated information extraction; discusses the measurement, scientific laws, and generative theories of social complexity in CSS; reviews the methodology of social simulations, covering both variable- and object-oriented models.

Opportunities in Protection Materials Science and Technology for Future Army Applications

Author: Committee on Opportunities in Protection Materials Science and Technology for Future Army Applications
Publisher: National Academies Press
ISBN: 9780309212854
Release Date: 2011-07-27
Genre: Technology & Engineering

Armor plays a significant role in the protection of warriors. During the course of history, the introduction of new materials and improvements in the materials already used to construct armor has led to better protection and a reduction in the weight of the armor. But even with such advances in materials, the weight of the armor required to manage threats of ever-increasing destructive capability presents a huge challenge. Opportunities in Protection Materials Science and Technology for Future Army Applications explores the current theoretical and experimental understanding of the key issues surrounding protection materials, identifies the major challenges and technical gaps for developing the future generation of lightweight protection materials, and recommends a path forward for their development. It examines multiscale shockwave energy transfer mechanisms and experimental approaches for their characterization over short timescales, as well as multiscale modeling techniques to predict mechanisms for dissipating energy. The report also considers exemplary threats and design philosophy for the three key applications of armor systems: (1) personnel protection, including body armor and helmets, (2) vehicle armor, and (3) transparent armor. Opportunities in Protection Materials Science and Technology for Future Army Applications recommends that the Department of Defense (DoD) establish a defense initiative for protection materials by design (PMD), with associated funding lines for basic and applied research. The PMD initiative should include a combination of computational, experimental, and materials testing, characterization, and processing research conducted by government, industry, and academia.

Introduction to Computational Contact Mechanics

Author: Alexander Konyukhov
Publisher: John Wiley & Sons
ISBN: 9781118770641
Release Date: 2015-04-29
Genre: Technology & Engineering

Introduction to Computational Contact Mechanics: A Geometrical Approach covers the fundamentals of computational contact mechanics and focuses on its practical implementation. Part one of this textbook focuses on the underlying theory and covers essential information about differential geometry and mathematical methods which are necessary to build the computational algorithm independently from other courses in mechanics. The geometrically exact theory for the computational contact mechanics is described in step-by-step manner, using examples of strict derivation from a mathematical point of view. The final goal of the theory is to construct in the independent approximation form /so-called covariant form, including application to high-order and isogeometric finite elements. The second part of a book is a practical guide for programming of contact elements and is written in such a way that makes it easy for a programmer to implement using any programming language. All programming examples are accompanied by a set of verification examples allowing the user to learn the research verification technique, essential for the computational contact analysis. Key features: Covers the fundamentals of computational contact mechanics Covers practical programming, verification and analysis of contact problems Presents the geometrically exact theory for computational contact mechanics Describes algorithms used in well-known finite element software packages Describes modeling of forces as an inverse contact algorithm Includes practical exercises Contains unique verification examples such as the generalized Euler formula for a rope on a surface, and the impact problem and verification of thå percussion center Accompanied by a website hosting software Introduction to Computational Contact Mechanics: A Geometrical Approach is an ideal textbook for graduates and senior undergraduates, and is also a useful reference for researchers and practitioners working in computational mechanics.