Introduction to Computational Materials Science

ISBN-13: 9780521845878 / Angielski / Twarda / 2013 / 427 str.

Richard LeSar

Opis

Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour.

Recenzje

“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

Spis treści

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.