Badania materiałowe

Komputerowe badania materiałów

Prediction of material properties

On request Department of Materials Research by Computers could calculate and predict number of materials properties by using first-principle calculation methods. Among the quantities to be calculated are:

  • crystal stctures
  • thermal expansion
  • heat capacity and thermodynamical functions
  • electronic band structure
  • phonon and spectroscopic characteristics
  • formation energy
  • formation energy of defects
  • magnetic properties
  • others

The calculatios can be carried out for bulk crystals of almost all types, including strong electron coupling systems and some rare earth and actinides.

The crystals could be dopped with point defects, vacancies, etc. or treated at surfaces, and interfaces (multilayers).


dr hab. Przemysław Piekarz
tel.: 12 662 8281