C5303 Modelling of solids

Faculty of Science
Autumn 2015
Extent and Intensity
1/1/0. 2 credit(s) (plus extra credits for completion). Type of Completion: k (colloquium).
Teacher(s)
doc. Mgr. Jana Pavlů, Ph.D. (lecturer)
Ing. Monika Všianská, Ph.D. (lecturer)
Guaranteed by
doc. Mgr. Jana Pavlů, Ph.D.
Department of Chemistry – Chemistry Section – Faculty of Science
Supplier department: Department of Chemistry – Chemistry Section – Faculty of Science
Prerequisites
knowledge of termodynamics and simple phase diagrams
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
fields of study / plans the course is directly associated with
Course objectives
At the end of the course, students will have the knowledge of the theoretical background used in quantum-mechanical calculations of solids and in computational thermodynamics (CALPHAD method). They will understand the rules of working with particular programs. Acquired theoretical knowledge will be used in the practical part of the course. Students will be able to perform basic calculations and present the obtained results.
Syllabus
  • 1. Introduction: Principles of modeling. Role of modeling in contemporary solid state chemistry and materials science. Relation between experimental and theoretical description of phases. 2. Crystallography: crystal structure of material and its description, symmetry, relations between crystal structure and thermodynamics, ordering, types of phases. 3. Basic concepts of quantum chemistry (wave functions, probability density, Schrödinger equation). Description of solids from first principles (Born-Oppenheimer approximation, density functional theory, exchange and correlation energy functional, Bloch theorem). Methods of electronic structure calculations (APW, OPW, LCAO, KKR, LMTO, LAPW, pseudopotentials). 4. Introduction to Linux and to supporting programs (SSH, vi editor, ...) used in quantum-mechanical calculations in this environment. 5. Quantum-mechanical calculations I (parameters affecting the accuracy of calculation - suitability of method, k-points mesh, cutt-off energy). Practical application of acquired knowledge (input files and calculation). 6. Quantum-mechanical calculations II (pure element in basic state: energy, structural and mechanical properties, band structure, density of states, magnetism). Practical application of acquired knowledge (output files and processing of results). 7. Quantum-mechanical calculations III (modeling of theoretical strength, displacive phase transformations, energies of formation, polymorphism. Lattice defects. Diffusion barriers, surfaces, interfaces, composites). Practical application of acquired knowledge. 8. Basic concepts of computational thermodynamics (laws of thermodynamics, equilibrium, CALPHAD method, phase diagrams). 9. Models of phases and their relationship to structure, Gibbs energy of phase and its dependence on temperature, pressure and composition. 10. Calculations of phase equilibria by CALPHAD method I (input data for semi-empirical modeling, thermodynamic databases). Practical application of acquired knowledge (input files). 11. Calculations of phase equilibria by CALPHAD method II (search for thermodynamic equilibrium, Gibbs energy minimization). Practical application of acquired knowledge (calculation of phase diagram). 12. Calculations of phase equilibria by CALPHAD method III (thermodynamic assessment, optimization of thermodynamic data). Practical application of acquired knowledge (optimization and calculation of phase diagram). 13. Presentation of results, discussion of methods used and approaches.
Literature
  • GIUSTINO, Feliciano. Materials modelling using density functional theory : properties and predictions. Oxford: Oxford University Press, 2014, xiv, 286. ISBN 9780199662432. info
  • LEE, June Gunn. Computational materials science : an introduction. Boca Raton: CRC Press, 2012, xxi, 280. ISBN 9781439836163. info
  • JENSEN, Frank. Introduction to computational chemistry. 2nd ed. Chichester: John Wiley & Sons, 2007, xx, 599. ISBN 9780470011874. info
  • CALLISTER, William D. Fundamentals of materials science and engineering : an interactive e.text. 5th ed. New York: John Wiley & Sons, 2001, xxi, 524 s. ISBN 0-471-39551-X. info
  • SAUNDERS, Nigel and Peter A. MIODOWNIK. Calphad : calculation of phase diagrams : a comprehensive guide. Oxford: Pergamon, 1998, xvi, 479. ISBN 0080421296. info
  • KITTEL, Charles. Úvod do fyziky pevných látek. 1. vyd. Praha: Academia, 1985, 598 s. URL info
Teaching methods
lectures, class discussion, work on computer, homework
Assessment methods
Aspects of evaluation: - level of understanding of theoretical background and practical aspects of performed calculations - quality of accomplishment of calculations - level of report The evaluation has the form of assessment of quality of report and of discussion of results obtained.
Language of instruction
Czech
Further comments (probably available only in Czech)
Information on completion of the course: Pro zdárné ukončení předmětu je nutné provést zadané výpočty a vypracovat o nich zprávu.
The course is taught: every week.
The course is also listed under the following terms Autumn 2016, autumn 2017, Autumn 2018, Autumn 2019, Autumn 2020, autumn 2021, Autumn 2022, Autumn 2023, Autumn 2024.
  • Enrolment Statistics (Autumn 2015, recent)
  • Permalink: https://is.muni.cz/course/sci/autumn2015/C5303