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Computational Materials Science

Author: June Gunn Lee
Publisher: CRC Press
ISBN: 1498749763
Size: 15.17 MB
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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.

Introduction To Computational Materials Science

Author: Richard LeSar
Publisher: Cambridge University Press
ISBN: 0521845874
Size: 13.97 MB
Format: PDF, Kindle
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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.

Computational Materials Science

Author: Kaoru Ohno
Publisher: Springer
ISBN: 3662565420
Size: 48.58 MB
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This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.

Computational Materials Engineering

Author: Koenraad George Frans Janssens
Publisher: Academic Press
ISBN: 9780080555492
Size: 34.70 MB
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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

Multiscale Paradigms In Integrated Computational Materials Science And Engineering

Author: Pierre Deymier
Publisher: Springer
ISBN: 3319245295
Size: 57.49 MB
Format: PDF, ePub, Mobi
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This book presents cutting-edge concepts, paradigms, and research highlights in the field of computational materials science and engineering, and provides a fresh, up-to-date perspective on solving present and future materials challenges. The chapters are written by not only pioneers in the fields of computational materials chemistry and materials science, but also experts in multi-scale modeling and simulation as applied to materials engineering. Pedagogical introductions to the different topics and continuity between the chapters are provided to ensure the appeal to a broad audience and to address the applicability of integrated computational materials science and engineering for solving real-world problems.

Computational Methods In Catalysis And Materials Science

Author: Rutger A. van Santen
Publisher: John Wiley & Sons
ISBN: 3527802665
Size: 35.66 MB
Format: PDF
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This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.

Computational Materials Science

Author: Wofram Hergert
Publisher: Springer Science & Business Media
ISBN: 9783540210511
Size: 70.11 MB
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Computational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the application of computational methods in new fields of research, such as nanotechnology, spintronics and photonics, which will provide the foundation for important technological advances in the future. Methods such as electronic structure calculations, molecular dynamics simulations and beyond are presented, the discussion extending from the basics to the latest applications.

Der Seltsamste Mensch

Author: Graham Farmelo
Publisher: Springer-Verlag
ISBN: 366256579X
Size: 63.24 MB
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Der seltsamste Mensch ist der mit dem Costa-Buchpreis ausgezeichnete Bericht über Paul Dirac, den berühmten Physiker, der manchmal als der englische Einstein bezeichnet wird. Er war einer der führenden Pioniere der großen Revolution in der Wissenschaft des zwanzigsten Jahrhunderts: der Quantenmechanik. Und er war 1933 der jüngste Theoretiker, der den Nobelpreis für Physik erhalten hatte. Dirac war seltsam wortkarg, nahm alles wörtlich und seine gehemmte Art zu kommunizieren und seine mangelnde Empathiefähigkeit wurden legendär. Während seiner erfolgreichsten Schaffensperiode bestanden seine Postkarten ins Elternhaus nur aus Berichten über das Wetter. Auf der Basis zuvor nicht entdeckter Unterlagen aus dem Familienarchiv verbindet Graham Farmelo eine kenntnisreiche Schilderung der wissenschaftlichen Leistungen mit einem einfühlsamen Portrait des Individuums Paul Dirac. Er zeigt einen Menschen, der trotz extremer sozialer Gehemmtheit fähig ist zur Liebe und zu treuer Freundschaft. Der seltsamste Mensch ist eine außerordentliche menschlich berührende Story ebenso wie ein fesselnder Bericht über eine der aufregendsten Zeiten der Wissenschaftsgeschichte.

Kristallplastizit T

Author: Erich Schmid
Publisher: Springer-Verlag
ISBN: 3662345323
Size: 69.56 MB
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Dieser Buchtitel ist Teil des Digitalisierungsprojekts Springer Book Archives mit Publikationen, die seit den Anfängen des Verlags von 1842 erschienen sind. Der Verlag stellt mit diesem Archiv Quellen für die historische wie auch die disziplingeschichtliche Forschung zur Verfügung, die jeweils im historischen Kontext betrachtet werden müssen. Dieser Titel erschien in der Zeit vor 1945 und wird daher in seiner zeittypischen politisch-ideologischen Ausrichtung vom Verlag nicht beworben.