C5305 Computational Thermodynamics

Přírodovědecká fakulta
jaro 2021
Rozsah
2/0. 2 kr. (plus 2 za zk). Doporučované ukončení: zk. Jiná možná ukončení: k.
Vyučující
doc. Mgr. Jana Pavlů, Ph.D. (přednášející)
prof. RNDr. Jan Vřešťál, DrSc. (přednášející)
Garance
doc. Mgr. Jana Pavlů, Ph.D.
Ústav chemie – Chemická sekce – Přírodovědecká fakulta
Dodavatelské pracoviště: Ústav chemie – Chemická sekce – Přírodovědecká fakulta
Předpoklady
Basic university level knowledge of physical chemistry (thermodynamics, equilibrium, phase diagrams - contained in courses: C1020, C4660, C4020).
Omezení zápisu do předmětu
Předmět je nabízen i studentům mimo mateřské obory.
Mateřské obory/plány
Cíle předmětu
Main aims of the course are: - introduction to concepts of thermodynamic and crystallographic background;
- understanding of the base of calculation of phase equilibria and phase diagrams in various systems;
- retrieving of the knowledge of theoretical methods and models for modeling of Gibbs energy of phases;
- retrieving of the knowledge of experimental and theoterical methods providing necessary data for successful calculation of phase diagrams;
- gaining the information how to assess literature data and perform optimization of them together with experimental and theoretical information;
- understanding of principles how to create a consistent database for successful prediction of stable equilibrium state for industrial application;
Výstupy z učení
Student will be able to:
- describe and explain the concepts and principles of computational thermodynamics;
- chose the appropriate model for phases contained in given system;
- perform critical assessment of both experimental and theoretical literature data;
- create a consistent database for successful prediction of stable equilibrium state;
- work independently with available software for computational modeling;
- calculate phase diagrams and use them for solution of practical applications;
- present and discuss her / his results in written form and corresponding to standards in the field;
Osnova
  • 1. Introduction: Computational thermodynamics, past and present of CALPHAD technique.Thermodynamic basis: laws of thermodynamics, functions of state, equilibrium conditions, vibrational heat capacity, statistical thermodynamics.
  • 2. Crystallography: connection of thermodynamics with crystallography, crystal symmetry, crystal structures, sublattice modeling, chemical ordering. Equilibrium calculations: minimizing of Gibbs energy, equilibrium conditions as a set of equations, global minimization of Gibbs energy, driving force for a phase.
  • 3. Phase diagrams: definition and types, mapping a phase diagram, implicitly defined functions and their derivatives. Optimization methods: the principle of the least-squares method, the weighting factor. Marquardt’s algorithm.
  • 4. Sources of thermodynamic data: first principles calculations, the density functional theory and its approximations, DFT results at 0 K, going to higher temperatures. Experimental data used for the optimization, calorimetry, galvanic cells, vapor pressure, equilibria with gases of known activity.
  • 5. Sources of phase equilibrium data: thermal analysis, quantitative metallography,microprobe measurements, two-phase tie-lines, X-ray, electron and neutron diffraction.
  • 6. Models for the Gibbs energy: general form of Gibbs-energy model, temperature and pressure dependencies, metastable states, variables for composition dependence.
  • 7. Models for the Gibbs energy: modeling particular physical phenomena, models for the Gibbs energy of solutions, compound-energy formalism, the ideal-substitutional-solution model, regular-solution model.
  • 8 .Models for the excess Gibbs energy: Gibbs energy of mixing, the binary excess contribution to multicomponent systems, the Redlich-Kister binary excess model, higher-order excess contributions: Muggianu, Kohler, Colinet and Toop.
  • 9. Models for the excess Gibbs energy: associate-solution model, quasi-chemical model, cluster-variation method, modeling using sublattices: models using two sublattices.
  • 10. Models for the excess Gibbs energy: models with three or more sublattices, models for phases with order-disorder transitions Gibbs energy for phases that never disorder, models for liquids, chemical reactions and models.
  • 11. Assessment methodology: literature searching, modeling of the Gibbs energy for each phase, solubility, thermodynamic data, miscibility gaps, modeling terminal phases.
  • 12. Assessment methodology: modeling intermediate phases, crystal-structure information, compatibility of models, thermodynamic information, determining adjustable parameters, decisions to be made during assessment, checking results of optimization and publishing it.
  • 13. Creating thermodynamic databases: unary data, model compatibility, naming of phases,validation of databases, nano-materials in structure alloys and lead-free solders.Examples using databases: Sigma-Phase Formation in Ni-based anti corrosion Superalloys,Intermetallic Phases in Lead-Free Soldering, Equilibria with Laves Phases for aircraft engines.
Literatura
  • Computational Thermodynamics. The Calphad Method. Hans Leo Lucas, Suzana G.Fries, Bo Sundman: Cambridge Univ.Press, 2007, 312 s., ISBN 978-0-521-86811-2.
  • SAUNDERS, Nigel a Peter A. MIODOWNIK. Calphad :calculation of phase diagrams : a comprehensive guide. Oxford: Pergamon, 1998, xvi, 479 s. ISBN 0-08-042129-6. info
Výukové metody
Lectures focused to practical application in calculations of phase diagrams.
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.
Metody hodnocení
Individual homework: calculation of one phase diagram and writing a report on the received results;
Oral examination

The examination with a range corresponding to the syllabus of the subject can be realized in one of two forms: 1) in-class oral or 2) remote oral via MS Teams. Due to the distance form, the examination will not include written preparation and the examinee will directly answer the given questions related to the studied topics.
Vyučovací jazyk
Angličtina
Navazující předměty
Další komentáře
Studijní materiály
Předmět je zařazen také v obdobích jaro 2011 - akreditace, jaro 2010, jaro 2011, jaro 2012, jaro 2012 - akreditace, jaro 2013, jaro 2014, jaro 2015, jaro 2017, jaro 2020, jaro 2022, jaro 2023, jaro 2024, jaro 2025.