|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Mechanical Behavior at the Nanoscale IV
||A New Method for Selecting Grain Boundary Sets for Comparison of Decohesion Behavior in Molecular Dynamics Simulations
||Doruk Aksoy, Remi Dingreville, Douglas Spearot
|On-Site Speaker (Planned)
The common practice for selecting grain boundaries for analysis in molecular dynamics simulations is based on the variation of the misorientation angle around a fixed misorientation axis. In this work, a novel approach is presented to isolate and elucidate the influence of grain boundary structure on the inherent strength and work of separation of grain boundaries using atomistic simulations. It is proposed to create sets of grain boundaries by means of isocurves associated with important fracture-related properties of the adjoining lattices. Such properties could include the Schmid Factor for primary slip and the elastic impedance of the lattice. With this new approach, it is possible to identify the structure-property relationships for grain boundaries isolated from the effect of lattice attributes. This approach is implemented to study crack propagation along Ni grain boundaries and segregated H is used to emphasize the importance of grain boundary structure while keeping lattice properties fixed.
||Planned: Supplemental Proceedings volume