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MedeA® ® MT: Examine Materials Mechanical Stability
Materials Design® builds bridges that connect problems to solutions. Our MedeA® MT module efficiently calculates mechanical and thermodynamic properties of both crystalline and polycrystalline materials.
Key Benefits of MT:
- Predicts key mechanical properties
- Performs mechanical stability analysis
- Estimation of thermodynamic properties at finite temperatures
Properties from MT module:
- Elastic coefficients (in GPa) with estimation of numerical uncertainty
- Stability analysis of crystals through the eigenvalues of the elastic coefficient matrix
- Bulk, shear, and Young’s modulus with poly- crystalline averaging (Voigt, Reuss, Hill)
- Velocity of sound
- Debye temperature
- Temperature dependent heat capacity within Debye model
- Estimation of vibrational enthalpy, entropy, free energy, and zero-point energy and thermal expansion coefficients
Computational characteristics:
- Calculates stress tensors for strain-reduced symmetries by re-optimization
- More accurate elastic constants than by simple stress estimates with VASP standalone
- Automatic detection and use of any space-group symmetry
- Determination of minimum set of elastic coefficients
- Fully automated setup, execution, and processing of VASP jobs
- Uses stress tensor computed with VASP 4.6 or 5.2 with any of the functionals available. This includes the ability to use functionals such as GGA+U and hybrid functionals, and fully relativistic Hamiltonians
- Restart capabilities in case of hardware or communication failures
Required MedeA® modules
Datasheet:
