Introduction to Computational Materials Science

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.