Introduction to Computational Materials Science

Fundamentals to Applications

Richard LeSar

• Publisher: Cambridge University Press
• Year: 2013
• Print ISBN: 9780521845878
• eBook ISBN: 9781107330634
• Topic: Technology & Engineering
• Subtopic: Materials Science
• Index: Technology & Engineering

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.

Table of contents

• Contents
• Preface
• 1 Introduction to materials modeling and simulation
• Part I Some basics
• Part II Atoms and molecules
• Part III Mesoscopic methods
• Part IV Some final words
• Part V Appendices
• References
• Index