C5303 Advanced modelling of solids

Faculty of Science
Autumn 2024
Extent and Intensity
1/1/0. 2 credit(s) (plus extra credits for completion). Recommended Type of Completion: zk (examination). Other types of completion: k (colloquium).
In-person direct teaching
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
Basic university level knowledge of physical chemistry (thermodynamics, equilibrium, phase diagrams, chemical structure, quantum chemistry - contained in courses: C1020, C4660, C4020, C9920, C9930).
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
The aim of the course is to clarify the problems of solid state modeling using the principles of quantum mechanics and computational thermodynamics (CALPHAD method). The theoretical foundations of quantum mechanics and thermodynamics will be explained, emphasizing the application of theoretical knowledge to modeling itself. The practical part is focused on the principles of working with individual programs, the validity of which the students verify when working independently with available software. Students will also learn to present their results in written form corresponding to the standards used in the field.
Learning outcomes
Student will be able to:
- describe and explain the concepts and principles of quantum mechanics and thermodynamics related to material modeling;
- identify and explain the links between the terms forming the theoretical background of the used methods and data used as input parameters of calculations affecting the quality of the obtained results;
- work independently with available software for computational modeling;
- design, explain and use the appropriate method and workflow for modeling of individual properties of selected material by methods of quantum mechanics and / or computational thermodynamics (CALPHAD method);
- present and discuss her / his results in written form and corresponding to standards in the field;
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
  • KITTEL, Charles. Úvod do fyziky pevných látek. 1. vyd. Praha: Academia, 1985, 598 s. URL 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
  • GIUSTINO, Feliciano. Materials modelling using density functional theory : properties and predictions. Oxford: Oxford University Press, 2014, xiv, 286. ISBN 9780199662432. info
  • JENSEN, Frank. Introduction to computational chemistry. 2nd ed. Chichester: John Wiley & Sons, 2007, xx, 599. ISBN 9780470011874. info
  • LEE, June Gunn. Computational materials science : an introduction. Boca Raton: CRC Press, 2012, xxi, 280. ISBN 9781439836163. info
  • LUKAS, Hans Leo, Suzana G. FRIES and Bo SUNDMAN. Computational thermodynamics : the Calphad method. Cambridge: Cambridge University Press, 2007, x, 313. ISBN 9780521868112. info
Teaching methods
lectures, class discussion, work on computer (it is advisable to have your own laptop, which can be brought to class), homework

In case the COVID-19 measure does not allow contact teaching, the teaching method will be adjusted as follows: teaching will be conducted online in the MS Teams program or through recorded lectures (commented electronic presentations). If interested, the lectures will be supplemented by online consultations.
Assessment methods
The evaluation has the form of assessment of quality of report and of discussion of results obtained. Aspects of evaluation:;
(1) quality of accomplishment of calculations;
(2) quality of report;
(3) level of understanding of theoretical background and practical aspects of performed calculations.
The examination can be realized in one of two forms: 1. in-class oral or 2. remote oral via MS Teams.
Language of instruction
Czech
Follow-Up Courses
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.
Teacher's information
It is advisable to have your own laptop, which can be brought to class.
The course is also listed under the following terms Autumn 2015, Autumn 2016, autumn 2017, Autumn 2018, Autumn 2019, Autumn 2020, autumn 2021, Autumn 2022, Autumn 2023.
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