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
Datasheet:
