Introduction to Computational Materials Science

Fundamentals to Applications

Inbunden, Engelska, 2013

1 409 kr

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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.

Produktinformation

Utgivningsdatum2013-03-28
Mått196 x 252 x 22 mm
Vikt1 060 g
FormatInbunden
SpråkEngelska
Antal sidor427
FörlagCambridge University Press
ISBN9780521845878

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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.

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.

“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