Material computing

Ab-initio calculations

We provide a quantum-mechanical calculations of material properties by means of Vienna Ab-initio Simulation Package (VASP). The atomic scale material modeling in a frame of DFT (Density Functional Theory) with PAW (Projector augmented wave method) pseudopotentials is performed.

The simulation results contain information about equilibrium, energy and magnetism. We offer calculation of the following parameters:

  • Energetics
    • The formation energies of the phases with respect to different reference states
    • Fermi’s energy
    • Density of states
    • Band structures
    • Working function
  • Structure and mechanical properties
    • Equilibrium lattice parameters
    • Hydrostatic pressure
    • Elastic constants
    • Values ​​of bulk, shear module
  • Magnetism (collinear and non-collinear)

 

Thermodynamic calculations

Using ThermoCalc program based on CALPHAD method (CALculation of PHase Diagrams) it is possible to obtain the following data and properties:

  • Phase diagrams (binary, ternary and multicomponent)
  • Stable and meta-stable heterogeneous phase equilibria
  • Number of phases and their composition
  • Enthalpy, heat capacity and activity
  • Transformation temperatures (liquidus, solidus)

Each system must be assessed individually. Sometimes it is not possible to calculate all properties of any given structure.