Advanced Crystal Chemistry - AP101002
Title: Advanced Crystal Chemistry
Guaranteed by: Department of Inorganic Chemistry (101)
Faculty: Faculty of Chemical Technology
Actual: from 2019
Semester: both
Points: 0
E-Credits: 0
Examination process:
Hours per week, examination: 3/0, other [HT]
Capacity: winter:unknown / unknown (unknown)
summer:unknown / unknown (unknown)
Min. number of students: unlimited
State of the course: taught
Language: English
Teaching methods: full-time
Teaching methods: full-time
Level:  
Note: course is intended for doctoral students only
can be fulfilled in the future
you can enroll for the course in winter and in summer semester
Guarantor: Sedmidubský David prof. Dr. Ing.
Knížek Karel Dr. RNDr.
Interchangeability : P101002
Examination dates   
Annotation -
The course is focused on the broadening of knowledge and skills acquired in the master studies course Crystal Chemistry or in similarly oriented coursed. The main objective is to learn the advanced computation techniques currently used in studying inorganic srystalline solids, such as crystal structure refinement by means of Rietveld method, calculations of electronic structure, cohesive energies, phonon spectra, crtstal defects energies and crystallochemical equilibria. On solving the practival exercises and problems connected to the assigned projects the programs Wien2k, VASP, Phonon, Fullprof Studio and FactSage will be employed.
Last update: Hladíková Jana (19.11.2018)
Aim of the course -

Students will be able to:

Explore the Inorganic crystal structure database

Perform structure refinements of inorganig substances using the Rietveld method

Perform electronic structure calculation of inorganic substances

Calculate cohesive energies, energies of crystal defects and Hellmann-Feynman forces from first principles

Construct crystallochemical models and calculate the equilibria of crystal defects distribution

Last update: Hladíková Jana (19.11.2018)
Course completion requirements -

A successful solution of a project related to the topic of thesis

Last update: Hladíková Jana (19.11.2018)
Literature -

R: A.F. Wells, Structural Inorganic Chemistry, 4th ed., CLARENDON PRESS -Oxford University Press 1975, ISBN: 0-19-855354-4 (R)

R: F.S. Galasso, Structure and Properties of Inorganic Solids, Pergamon Press 1970, ISBN: 08-006873-1 (R)

A: C.R.A. Catlow (Ed.), Computer Modelling in Inorganic Crystallography, Academic Press 1997, ISBN:0-12-164135-X (A)

A: users guides to Wien2k, Phonon, VASP, Fullprof and FactSage programs (R)

Last update: Hladíková Jana (19.11.2018)
Syllabus -
  • Cryslal symmetry, symmetry operations and their matrix representations, point and space grpoups
  • Crystallographic tables and databases
  • Structure types of inorganic substances
  • Rietveld refinement from powder XRD patterns
  • Electron structure of crystalline solids, tight binding method, plane waves basis, DFT methods
  • Energetical aspects of crystalline solids, cohesive energy, phonon spectra, contributions to Gibbs energy
  • Phase transformations, classification and thermodynamic description
  • Non-stoichiometry of inorganic substances and the phenomenological description
  • Crystal defects and calculation of their energies, end members, surrounded atom model (SAM)
  • Construction of thermodynamic models using Compound energy formalism (CEF)
  • Calculations of crystal chemical equilibria
Last update: Hladíková Jana (19.11.2018)
Registration requirements -

General and Inorganic Chemistry II

Crystal chemistry for master students

Solid State Chemistry and Physics

Last update: Hladíková Jana (19.11.2018)