000			03287nam a22002177a 4500
999			_c2491 _d2491
003			OSt
005			20200224112925.0
008			200118b ||||| |||| 00| 0 eng d
020			_a978-1-316-61487-7
028			_bAllied Informatics, Jaipur _c7084 _d13/01/2020 _q2019-20
040			_aBSDU _bEnglish _cBSDU
082			_a620.110285 _bLES
100			_aLesar,Richard
245			_aIntroduction to Computational Materials Science Fundamentals to Applications
260			_aNew Delhi _bCambridge University Press _c2018
300			_a414
504			_aEmphasising 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 DescriptionContentsResourcesCoursesAbout the Authors 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.
650			_aComputer
700			_a(Materials Research Society)
942			_2ddc _cBK