Interface Builder

MedeA Interface Builder creates interfaces from two surfaces, allowing for a certain amount of
mismatch between the two layers. There is no restriction on the surface cells that you start with – they can be as complex or simple as needed. The interface models produced are twist grain boundaries, coherent, and/or semi-coherent interfaces; and serve as the starting point for atomistic simulation. The resulting models are fully periodic and can be directly used with MedeA-VASP, MedeA-LAMMPS or MedeA-MOPAC. And, of course, you can further edit the structures in MedeA® to introduce impurities, vacancies and interstitial species as appropriate.

Interface Builder

Capabilities of MedeA Interface Builder

  • Handles any pair of surfaces
  • Control over maximum mismatch
  • Adjustment of how the mismatch is distributed between layers to account for differing stiffnesses
  • Adjustment of gap between layers
  • Interactive adjustment of lateral offsets for full access to the gamma surface
  • Separation of the two layers into distinct systems, facilitating the calculation of the interface energy
  • Produces models ready for use in subsequent VASP, LAMMPS or MOPAC calculations

Computational characteristics

  • The search for interfaces is carried out in a background job handled by the JobServer
  • The MedeA® graphical interface allows intuitive, interactive building and adjustments to interfaces discovered by the background job.

Required MedeA® modules

Recommended MedeA® modules