|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Quantum Mechanical Simulations of MgO//Mg Interfacial Stability
||Wenwu Xu, Andrew P. Horsfield, Peter D. Lee
|On-Site Speaker (Planned)
Structural and functional materials often contain a metal or metallic alloy bonded to a ceramic. Tailoring of the resultant interface’s thermodynamic and/or kinetic properties is often key to the materials performance. While classical force fields can provide an excellent way to study interfacial structures with atomistic detail, for metal-ceramic interfaces they are problematic due to the lack of models that accurately describe the interactions between metal atoms and oxide ions across the interface. By contrast, first principles electronic structure methods can provide a good description. Here we study MgO//Mg interfaces with diverse crystal orientations by means of density functional theory (DFT) calculations, using the harmonic approximation to account for motion of the nuclei. We compute the energetics and structures of the interfaces at both zero Kelvin and finite temperatures, and are able to identify the key quantities that determine the stability of MgO//Mg interfaces.
||Planned: Supplemental Proceedings volume