Berlin 2018 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 21: Topical Session (Symposium MM): Fundamentals of Fracture
MM 21.1: Topical Talk
Tuesday, March 13, 2018, 10:15–10:45, TC 006
Comparison of interfacial fracture properties in molecular dynamics simulations: A primer on selecting grain boundary sets — •Remi Dingreville1, Doruk Aksoy2, and Douglas Spearot2 — 1Sandia National Laboratories — 2Department of Mechanical Engineering, University of Florida
All grain boundaries are not equal in their predisposition for fracture due to the complex coupling between lattice geometry, interfacial structure, and mechanical properties.
This presentation will describe a methodology to isolate the role of grain boundary structure on interfacial fracture properties using atomistic simulations. Instead of commonly constructing sets of grain boundary models within the misorientation/structure space by simply varying the misorientation angle around a fixed misorientation axis, the proposed method creates sets of grain boundary models by means of isocurves associated with important fracture-related properties of the adjoining lattices. Such properties may include anisotropic elastic moduli, the Schmid factor for primary slip, and the propensity for simultaneous slip on multiple slip systems. This approach eliminates the effect of lattice properties from the comparative analysis of interfacial fracture properties and thus enables the identification of structure-property relationships for grain boundaries. As an example, this methodology is implemented to study crack propagation along Ni grain boundaries. Segregated H is used as a means to emphasize the role of the grain boundary structures while keeping lattice properties fixed.