Berlin 2018 – wissenschaftliches Programm
O 44.4: Poster
Dienstag, 13. März 2018, 18:15–20:30, Poster A
Corundum surface energies from DFT and MD simulations — •Lilit Amirkhanyan, Hemanth Nagaraj, and Jens Kortus — TU Freiberg, Institute for Theoretical Physics, Germany
The surface energy is a very important property for a broader understanding of materials features. The knowledge of oxide surfaces like e.g. Al2O3 is essential to understand crystal growth, corrosion or sintering phenomena.
We examined the surface energy of the stable α - Al2O3 using first principles density functional theory (DFT) and molecular dynamics (MD) simulation.
This is a study of α - Al2O3 relaxed surfaces, surface energies. Our results indicate possible growth planes and interfaces which may have implication for morphology or catalytic behaviour.