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The shapes or morphologies of crystals affect various materials properties including: dissolution rates, caking, filtration behavior, milling, bulk mechanical behavior, macroscopic density, and surface reactivity. Crystal morphologies are determined by a combination of thermodynamic, kinetic, and structural affects, and MedeA-Morphology allows you to examine crystal morphology in detail.
The MedeA-Morphology module takes as input a crystal structure and uses the supplied cell dimensions and crystal symmetry to compute the standard Bravais, Friedel, Donnay and Harker (BFDH) crystal morphology based on interplanar spacings for low index crystal faces. Relative surface lengths for each surface may be input so that surface energies, from VASP surface calculations, for example, may be input and crystal morphologies predicted.
In addition to using MedeA-Morphology to predict crystal morphologies, you can use BFDH prediction followed by interactive adjustment of the computed morphology, to index or match experimental observation. Atomistic surface models can then be constructed for the surfaces which dominate the crystal morphology of a given material.
Benefits of MedeA-Morphology
- Visualize the morphology of crystals and crystallites using DFDH rules
- Index experimental morphologies interactively to match experimental observation
- Employ MedeA-Morphology with computed surface energies from MedeA-VASP or MedeA-LAMMPS to predict crystallite morphologies
- Link morphology directly to surface calculations through an integrated link to the MedeA® surface builder
MedeA-Morphology Key Features
- Efficient construction of three dimensional Wulf diagrams based on BFDH derived or supplied relative surface lengths.
- Interactive crystal plane relative length adjustment
- Full three dimensional rotation, translation, and scale control
- Precise color, labeling, and transparency control
- Models can be constructed from in memory MedeA® models and from saved crystal structure files
- Morphology models can be saved and loaded from disk including restore of color and display information
- Reporting of relative surface areas for each surface type contributing to a given morphology