Materials Modelling Using Density Functional Theory PDF Download

Author: Feliciano Giustino
Publisher: Oxford University Press, USA
ISBN: 0199662444
Category : Mathematics
Languages : en
Pages : 303

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Book Description
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.

Author: Sidney Yip
Publisher: Springer Science & Business Media
ISBN: 1402032862
Category : Science
Languages : en
Pages : 2903

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Book Description
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.

Author: Ellad B. Tadmor
Publisher: Cambridge University Press
ISBN: 1139500651
Category : Science
Languages : en
Pages : 789

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Book Description
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.

Author: Guillermo Bozzolo
Publisher: Springer Science & Business Media
ISBN: 0387345655
Category : Technology & Engineering
Languages : en
Pages : 502

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Book Description
The scope of this book is to identify and emphasize the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. The book provides a more balanced perspective of the role that computational modeling can play in every day research and development efforts. Each chapter describes one or more particular computational tool and how they are best used.

Author: Z. X. Guo
Publisher: Elsevier
ISBN: 184569337X
Category : Technology & Engineering
Languages : en
Pages : 307

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Book Description
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

Author: Vijay Kumar
Publisher: Springer Science & Business Media
ISBN: 3642804780
Category : Science
Languages : en
Pages : 448

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Book Description
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.

Author: English
Publisher: CRC Press
ISBN: 1000157075
Category : Science
Languages : en
Pages : 240

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Book Description
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.

Author: Vladimir Buljak
Publisher: Academic Press
ISBN: 0128146974
Category : Technology & Engineering
Languages : en
Pages : 330

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Book Description
Constitutive Modeling of Engineering Materials provides an extensive theoretical overview of elastic, plastic, damage, and fracture models, giving readers the foundational knowledge needed to successfully apply them to and solve common engineering material problems. Particular attention is given to inverse analysis, parameter identification, and the numerical implementation of models with the finite element method. Application in practice is discussed in detail, showing examples of working computer programs for simple constitutive behaviors. Examples explore the important components of material modeling which form the building blocks of any complex constitutive behavior. Addresses complex behaviors in a wide range of materials, from polymers, to metals and shape memory alloys Covers constitutive models with both small and large deformations Provides detailed examples of computer implementations for material models

Author: Christopher R. Weinberger
Publisher: Springer
ISBN: 3319334808
Category : Technology & Engineering
Languages : en
Pages : 554

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Book Description
This book presents a unique combination of chapters that together provide a practical introduction to multiscale modeling applied to nanoscale materials mechanics. The goal of this book is to present a balanced treatment of both the theory of the methodology, as well as some practical aspects of conducting the simulations and models. The first half of the book covers some fundamental modeling and simulation techniques ranging from ab-inito methods to the continuum scale. Included in this set of methods are several different concurrent multiscale methods for bridging time and length scales applicable to mechanics at the nanoscale regime. The second half of the book presents a range of case studies from a varied selection of research groups focusing either on a the application of multiscale modeling to a specific nanomaterial, or novel analysis techniques aimed at exploring nanomechanics. Readers are also directed to helpful sites and other resources throughout the book where the simulation codes and methodologies discussed herein can be accessed. Emphasis on the practicality of the detailed techniques is especially felt in the latter half of the book, which is dedicated to specific examples to study nanomechanics and multiscale materials behavior. An instructive avenue for learning how to effectively apply these simulation tools to solve nanomechanics problems is to study previous endeavors. Therefore, each chapter is written by a unique team of experts who have used multiscale materials modeling to solve a practical nanomechanics problem. These chapters provide an extensive picture of the multiscale materials landscape from problem statement through the final results and outlook, providing readers with a roadmap for incorporating these techniques into their own research.

Author: Markus J. Buehler
Publisher: Springer Science & Business Media
ISBN: 0387764267
Category : Science
Languages : en
Pages : 547

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Book Description
This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.