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Introduction to Computational Materials Science
Fundamentals to Applications

$99.99 (X)

textbook
  • Date Published: May 2013
  • availability: Temporarily unavailable - available from February 2018
  • format: Hardback
  • isbn: 9780521845878

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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.

    • Examines modelling materials across a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research
    • Presents detailed, accessible explanations of the fundamental equations underpinning materials modelling and includes a full chapter summarising essential mathematical background
    • Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide students with all the background necessary to fully engage with the fundamentals of computational modelling
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    Reviews & endorsements

    “Finally, an introductory textbook on computational methods that addresses the breadth of materials science. Finally, an introductory textbook that emphasizes understanding the foundations of the subject. Kudos to Prof. Richard LeSar for producing such a beautifully pedagogical introductory text that covers the major methods of the field, relates them to their underlying science, and provides links to accessible simulation codes. "Introduction to Computational Materials Science" is the perfect companion to a first-course on this rapidly growing segment of our field.” - David J Srolovitz, University of Pennsylvania

    “Prof. LeSar has written an elegant book on the methods that have been found to be useful for simulating materials. Unlike most texts, he has made the effort to give clear, straightforward explanations so that readers can implement the models for themselves. He has also covered a wider range of techniques and length-/time-scales than typical textbooks that ignore anything coarser than the atom. This text will be useful for a wide range of materials scientists and engineers.” - Anthony Rollett, Carnegie Mellon University

    “Richard LeSar has successfully summarized the computational techniques that are most commonly used in Materials Science, with many examples that bring this field to life. I have been using drafts of this book in my Computational Materials course, with very positive student response. I am delighted to see the book in print—it will become a classic!” - Chris G. Van de Walle, University of California, Santa Barbara

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    Product details

    • Date Published: May 2013
    • format: Hardback
    • isbn: 9780521845878
    • length: 427 pages
    • dimensions: 252 x 196 x 22 mm
    • weight: 1.06kg
    • contains: 339 b/w illus. 15 tables
    • availability: Temporarily unavailable - available from February 2018
  • Table of Contents

    Part I. Some Basics:
    1. Materials modelling and simulation
    2. The random walk model
    3. Simulation of finite systems
    Part II. Atoms and Molecules:
    4. Electronic structure methods
    5. Interatomic potentials
    6. Molecular dynamics
    7. The Monte Carlo method
    8. Molecular and macromolecular systems
    Part III. Mesoscopic Methods:
    9. Kinetic Monte Carlo
    10. Monte Carlo methods at the mesoscale
    11. Cellular automata
    12. Phase-field methods
    13. Mesoscale dynamics
    Part IV. Some Final Words:
    14. Materials selection and design
    Part V. Appendices: A. Energy units
    B. Introduction to materials
    C. Mathematical background
    D. Classical mechanics
    E. Electrostatics
    F. Quantum mechanics
    G. Statistical thermodynamics and kinetics
    H. Linear elasticity
    I. Introduction to computation.

  • Resources for

    Introduction to Computational Materials Science

    Richard LeSar

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    These resources are provided free of charge by Cambridge University Press with permission of the author of the corresponding work, but are subject to copyright. You are permitted to view, print and download these resources for your own personal use only, provided any copyright lines on the resources are not removed or altered in any way. Any other use, including but not limited to distribution of the resources in modified form, or via electronic or other media, is strictly prohibited unless you have permission from the author of the corresponding work and provided you give appropriate acknowledgement of the source.

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  • Instructors have used or reviewed this title for the following courses

    • Advanced Strucutral Analysis
    • Atomic Scale Computational Materials Science
    • Atomistic Modeling of Materials
    • Computaional Materials Science
    • Computational Materials Modeling
    • Introduction to Computational Materials Science
    • Mathematical, Statistical, and Computational Techniques in Material Sciences
    • Simulating Nanomaterials
  • Author

    Richard LeSar, Iowa State University
    Richard LeSar is the Lynn Gleason Professor of Interdisciplinary Engineering in the Department of Materials Science and Engineering, Iowa State University, and the former Chair of the Materials Science and Engineering programme. He is highly experienced in teaching the modelling and simulation of materials at both undergraduate and graduate levels, and has made extensive use of these methods throughout his own research.

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