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.

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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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.