|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Computational Design of Materials
||On the Gibbs Energies of Stable and Metastable Simple Oxides
||Alexander Pisch, Alain Pasturel, Noël Jakse
|On-Site Speaker (Planned)
While considerable work is currently undertaken to review the Gibbs energies of the elements, equivalent work in the fields of simple oxides is missing. The current datasets for MgO, CaO, Al2O3 , SiO2 … were compiled in the sixties / seventies without any recent review. However, interesting work was performed in recent years. In addition, Gibbs energy data available in different commercial databases display strong discrepancies. This is particularly the case for the extrapolation of Gibbs energies for metastable liquid phases down to room temperature. Although thermodynamic data for binary and higher order liquids and glasses exist in the literature, this important information is widely ignored. We decided to review the datasets for stable and metastable simple oxides and to complete experimental data by performing MD simulations using the LAMMPS code and own potentials. Selected results of this long term effort will be presented here.
||Planned: Supplemental Proceedings volume