Berlin 2012 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 54: Computational Materials Modelling VIII - Mechanical Properties and Strain

MM 54.3: Talk

Thursday, March 29, 2012, 16:15–16:30, TC 006

A canonical stability/elasticity relationship verified for 200.000 face-centered cubic structures — •Sascha B. Maisel, Michaela Höfler, and Stefan Müller — Insitute of Advanced Ceramics, Hamburg University of Technology, Hamburg, Germany

By systematic studies of binary alloy systems via density functional theory and the cluster expansion approach we show that the elastic properties of face-centered cubic intermetallics obey certain rules. Firstly, the stiffness and the heat of formation are negatively correlated with a nearly constant Spearman correlation for all concentrations. Secondly, the probability to find a very stiff structure is negligible in the limit of high enthalpy excess. Lastly, we quantify the probability of finding a meta-stable structure σ harder than the ground-state γ at a specific concentration x(σ)=x(γ) depending on σ’s distance to the ground-state line. The consequences are discussed from both a mathmatical and an application-oriented perspective.