MedeA® Application Notes for Drilling & Mining

In this note, we compare computed structural properties of clay minerals with experimental data, wherever such data is available. Calculated properties include cell parameters, atomic positions (in particular H positions) and internal surface areas.

Structural Properties And Surface Area of Clay Minerals

Ab Initio calculations (VASP) correctly predict the monoclinic phase to be the most stable at low temperatures, followed by the tetragonal, and the high-temperature cubic phases. The structural information and heat of formation obtained provide a sound starting point for calculations of thermodynamic properties.

In many metal-ceramic composites the interface between the metallic and ceramic phases determines the mechanical properties of the material. A prominent example is the WC-Co composite, where the combination of high WC hardness and Co ductility results in advantageous mechanical properties for applications in the tool manufacturing industry. The outstanding performance of WC-Co can be explained by the low interface energies (high stability) of the contacting surfaces of WC and Co.

Interface Energy of Metal-Ceramic Interface Co/WC Using ab initio  Thermodynamics

Calculation of elastic properties is straightforward with MedeA's Mechanical and Thermal Properties module.

Elastic Properties of Diamond

The insertion of interstitial impurities in a host lattice causes local deformations of the lattice. The
purpose of this case study is the comparison of such deformations caused by boron and fluorine
impurities in a silver lattice.

Deformation of Silver Lattice by Interstitial Boron and Fluorine Impurities