Mechanical/Thermal Properties

The MT module enables the efficient calculation of the elastic coefficients and related properties of a material, which is represented in a periodic model.

Properties from MT module

  • Symmetry analysis of system and determination of minimum set of elastic coefficients
  • Elastic coefficients (in GPa) with estimation of numerical errors
  • Stability analysis of crystal by eigenvalue analysis of elastic coefficient matrix
  • Bulk, shear, and Young’s modulus with polycrystalline averaging (Voigt, Reuss, Hill)
  • Velocity of sound Debye temperature
  • Temperature dependent heat capacity within Debye model
  • Estimation of thermodynamic properties

Computational characteristics

  • Automatic detection and use of any space-group symmetry
  • Uses stress tensor computed with VASP 4.6 or 5.2
  • Fully automated setup, execution, and processing of VASP jobs

Required MedeA modules

Core MedeA environment
MedeA-VASP 4.6 or 5.2
Job Server and Task Servers