SubjectsSubjects(version: 863)
Course, academic year 2019/2020
  
Advanced Crystal Chemistry - D101009
Title: Pokročilá krystalochemie
Guaranteed by: Department of Inorganic Chemistry (101)
Actual: from 2014
Semester: winter
Points: winter s.:0
E-Credits: winter s.:0
Examination process: winter s.:
Hours per week, examination: winter s.:0/0 other [hours/week]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Level:  
For type:  
Note: course is intended for doctoral students only
can be fulfilled in the future
Guarantor: Sedmidubský David prof. Dr. Ing.
Knížek Karel Dr. RNDr.
Z//Is interchangeable with: AP101002, P101002
Annotation -
Last update: Sedmidubský David prof. Dr. Ing. (14.05.2014)
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.
Aim of the course -
Last update: Sedmidubský David prof. Dr. Ing. (14.05.2014)

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

Literature -
Last update: Sedmidubský David prof. Dr. Ing. (14.05.2014)

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

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

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

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

Syllabus -
Last update: Sedmidubský David prof. Dr. Ing. (14.05.2014)
  • 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
Registration requirements -
Last update: VED101 (14.05.2014)

General and Inorganic Chemistry II

Crystal chemistry for master students

Solid State Chemistry and Physics

Course completion requirements -
Last update: VED101 (14.05.2014)

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

Coursework assessment
Form Significance
Regular attendance 25
Report from individual projects 75

 
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