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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.

MedeA MT: Examine Materials Mechanical Stability

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: 
application/pdf iconmaterials_design_mt.pdf