Computer Simulation in Materials Science

Proceedings of the NATO Advanced Study Institute on Computer Simulation in Materials Science: Interatomic Potentials, Simulation Techniques and Applications Aussois, France 25 March – 5 April, 1991 Library of Congress ...

Author: M. Meyer

Publisher: Springer Science & Business Media

ISBN: 9789401135467

Category: Science

Page: 548

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This volume collects the contributions! to the NATO Advanced Study Institute (ASI) held in Aussois (France) by March 25 - April 5, 1991. This NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their application to complex systems (glasses, molecular systems . . . ). Several other lectures and seminars focused on the methods of elaboration of interatomic potentials and to a critical presentation of quantum simulation techniques. On the other hand, seminars and poster sessions offered the opportunity to discuss the results of a great variety of simulation studies dealing with materials and complex systems. We hope that these proceedings will be of some help for those interested in simulations of material properties. The scientific committee advises have been of crucial importance in determining the conference program. The directors of the ASI express their gratitude to the colleagues who have participated to the committee: Y. Adda, A. Bellemans, G. BIeris, J. Castaing, C. R. A. Catlow, G. Ciccotti, J. Friedel, M. Gillan, J. P. Hansen, M. L. Klein, G. Martin, S. Nose, L. Rull-Fernandez, J. Valleau, J. Villain. The main financial support has been provided by the NATO Scientific Affairs Division and the Commission of European Communities (plan Science).
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Computer Simulation of Materials at Atomic Level

... Tight - Binding and Empirical Methods for Materials Simulation ” and the second ( Paderborn , 1998 ) was entitled “ Massively Parallel and Superscalar Applications in Computational Materials Science ” . Many of the participants of ...

Author: P鈋ter·De鈇k

Publisher: John Wiley & Sons

ISBN: 352740290X

Category: Science

Page: 727

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Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
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Computer Simulation in Materials Science

The contributors to Computer Simulation in Materials Science consider both fundamental problems and applications.

Author: H.O. Kirchner

Publisher: Springer

ISBN: UOM:39015041773493

Category: Language Arts & Disciplines

Page: 624

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For decades to come, the limits to computing power will not allow atomistic simulations of macroscopic specimens. Simulations can only be performed on various scales (nano, meso, micro and macro) using the input provided by simulations (or data) on the next smaller scale. The resulting hierarchy has been the focus of many seminars and lectures. Necessarily, special emphasis has been placed on mesoscopic simulations, bridging the gaps between nano (atomic) and micro space and time scales. The contributors to Computer Simulation in Materials Science consider both fundamental problems and applications. Papers on the evolution of morphological patterns in phase transformations and plastic deformation, irradiation effects, mass transport and mechanical properties of materials in general highlight what has already been achieved. It is concluded that computer simulations must be based on realistic and efficient models: the fundamental equations controlling the dynamical evolution of microstructures, stochastic field kinetic models, being a case in point. The mesoscopic approach has proved particularly effective in plastic deformation and work hardening. On the mesoscopic scale, the contributions made to the deformation of polycrystals and localized plastic flow show the importance of computing power in ongoing and future research.
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Computer Simulation in Materials Science

Papers Presented at the 1986 ASM Materials Science Seminar, 4-5 October, 1986, Lake Buena Vista, Florida R. J. Arsenault, J. R. Beeler, Donald M. Esterling. In warm and hot forging practice , graphite , in various dispersions and ...

Author: R. J. Arsenault

Publisher: Asm International

ISBN: UOM:39015012766229

Category: Technology & Engineering

Page: 372

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Numerical Modeling in Materials Science and Engineering

PREFACE This book is devoted to the numerical simulation and modeling in Materials Science and Engineering. The technological revolution of the second half of the last century has been without doubt based on the impressive development ...

Author: Michel Rappaz

Publisher: Springer Science & Business Media

ISBN: 9783642118210

Category: Technology & Engineering

Page: 540

View: 819

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Computing application to materials science is one of the fastest-growing research areas. This book introduces the concepts and methodologies related to the modeling of the complex phenomena occurring in materials processing. It is intended for undergraduate and graduate students in materials science and engineering, mechanical engineering and physics, and for engineering professionals or researchers.
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Computational materials science

This book focuses on the application of atomistic computer modelling techniques to materials science . In this chapter , we present a brief survey of the aims and scope of the field and short introduction to the main methodologies ...

Author: Eugene Kotomin

Publisher: IOS Press

ISBN: 1586033352

Category:

Page: 419

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Introduction to Computational Materials Science

[300] Svyetlichnyy, D. S. 2010. Modelling of the microstructure: from classical cellular automata approach to the frontal one. Computational Materials Science, 50, 92—97. [301] Swaminarayan, S., LeSar, R., Lomdahl, P. S., and Beazley, ...

Author: Richard LeSar

Publisher: Cambridge University Press

ISBN: 9781107328143

Category: Technology & Engineering

Page:

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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.
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Computational Materials Science

Computer experiments on classical fluids: Thermodynamical properties of Lennard–Jones molecules. Phys. Rev. 159:98–103. Verlet, L. 1968. ... Computational Materials Science: The Simulation of Materials Microstructures and Properties.

Author: June Gunn Lee

Publisher: CRC Press

ISBN: 9780415015783

Category: Science

Page: 351

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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.
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The Coming of Materials Science

I hope” (he concludes) “that we'll be quicker to recognise that computational physics is emerging as an equally central part of our field”. Exactly the same thing can be said about materials science and computer simulation.

Author: R.W. Cahn

Publisher: Elsevier

ISBN: 0080529429

Category: Technology & Engineering

Page: 590

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The Coming of Materials Science both covers the discipline of materials science, and draws an impressionistic map of the present state of the subject. The first chapter examines the emergence of the materials science concept, in both academe and industry. The second and third chapters delve back into the prehistory of materials science, examining the growth of such concepts as atoms, crystals and thermodynamics, and also examine the evolution of a number of neighbouring disciplines, to see what helpful parallels might emerge. The book contains numerous literature references. Many refer to the earliest key papers and books, while others are to sources, often books, offering a view of the present state of a topic. Early references are to the past but as the book continues, it brings the reader up to date with more recent sources. The author, Professor Robert Cahn FRS, has striven to be critical about the history of the discipline of materials science and to draw general conclusions about scientific practice from what he has discovered about the evolution of materials science. Further issues that the book highlights include: What is a scientific discipline? How do disciplines merge and differentiate? Can a discipline also be interdisciplinary? Is materials science a real discipline? A large range of themes is presented in the book and readers are invited to interact with the author if they reach alternative conclusions. This book is not just for reading and reference, but exists to stimulate thought and provoke discussion as well.
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