Home | News | Contact Us | Distributors | Login Our Capabilities Software Services Library Predict with MedeA® GIBBS GAUSSIAN LAMMPS VASP Materials Properties Services Experience the power of computational materials science with the right tool for each property Webinar: classical (forcefield) methods for chemistry and catalysis Oct 12, 14 and 20, 2016. Join us for the 2016 MedeA® User's Group Meeting! Oct 4-6, 2016 - Seattle, WA What’s New in MedeA® Version 2.20 Amorphous Materials Builder, HT Launchpad, VASPsol Follow us on LinkedIn: MedeA® and Materials Design® are registered trademarks of Materials Design, Inc. Copyright © 2016 Materials Design, Inc. All rights reserved.

Home | News | Contact Us | Distributors | Login Our Capabilities Software Services Library Library Publications Application Notes Automotive Energy & Power Generation Aerospace Steel & Metal Alloys Glass & Ceramics Electronics Display & Lighting Chemical & Petrochemical Drilling & Mining Magnetic & Optical Properties Fundamental Research Universities Polymers Atomistic Simulations of Multi-Phase Systems MedeA ICME seminar Users Group Meeting 2015 Published: On MedeA® Application Notes for Drilling & Mining Structural Properties And Surface Area of Clay Minerals 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. Structure and Heat of formation of Zirconia 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. Interface Energy of Metal-Ceramic Interface Co/WC Using ab initio Thermodynamics 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. Elastic Properties of Diamond Calculation of elastic properties is straightforward with MedeA's Mechanical and Thermal Properties module. Deformation of Silver Lattice by Interstitial Boron and Fluorine Impurities 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. MedeA® and Materials Design® are registered trademarks of Materials Design, Inc. Copyright © 2016 Materials Design, Inc. All rights reserved.