Berlin 2012 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 17: Poster Session
MM 17.70: Poster
Montag, 26. März 2012, 17:00–19:00, Poster B
Atomic scale simulations of elastic properties of Al2O3–C refractories — •Yuriy Natanzon and Heike Emmerich — Lehrstuhl für Material- und Processsimulation, Universität Bayreuth, Nürnberger Str. 38, 95448 Bayreuth, Germany
Aluminium oxide has a lot of significant industrial applications, in particular Al2O3 with 4% carbon addition is used as a refractory material. In this respect the influence of nano-additives on the elastic properties of this material is crucial to understand the phenomenon of crack propagation and fracture on atomic level. In addition, atomic scale calculations can be used as a starting point for studying this phenomenon on the macroscale. In particular, calculated elastic constants are further used for the phase field simulations of the crack propagation in ceramic refractories.
Here we present the results of molecular dynamics simulations of the dynamics of crack propagation in carbon doped α–Al2O3 refractories. As such simulations are time consuming, we obtain the relaxed crystal structure by means of classical molecular dynamics, and then materials properties are calculated by the combination of density functional theory and molecular dynamics. The dependence of elastic properties on both temperature and carbon content is analyzed. Our results contribute to the understanding the mechanism of bond breaking and dynamics of crack propagation on the atomic level for the purpose of designing a new fire-proof materials with reduced carbon content.