Inorganic Materials Modeling
Crysalis Suite
These application notes show some of our early studies on how Crysalis has been applied to different problems. They can be read by using a program (like Adobe Acrobat Reader) that can display PDF files.
Application Notes summaries
- Prediction of crystal morphologies
- Crysalis was used to calculate the surface energies for corundum (alpha-Al2O3) and haematite (alpha-Fe3O4), which have similar hexagonal structures. The morphologies for the bulk-truncated surfaces, the fully relaxed surfaces, and the Donnay-Harker method were then determined using MetaMorph. The Donnay-Harker and unrelaxed morphologies were similar for the two materials, and differed from the relaxed surface morphologies which were seen to be close to those experimentally observed, showing that for both materials, the correct morphology can be predicted on structural grounds alone. View crysmorf.pdf.
- Predicting surface segregation
- The enthalpy of segregation of Ca2+ in MgO was calculated as the difference of the defect energy in the bulk and surface environments. These calculations were repeated at different surface coverages, and the resultant enthalpies used by Ulysses to determine the free energy of segregation as a function of temperature and coverage. The calculated free energy and preferred coverage agreed with experimental measurements. View surfseg.pdf
This
document maintained by webmaster@intelligensys.co.uk.
Copyright © 2006 Intelligensys Ltd