A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations.

ABSTRACT: All grain boundaries are not equal in their predisposition for fracture due to the complex coupling between lattice geometry, interfacial structure, and mechanical properties. The ability to understand these relationships is crucial to engineer materials resilient to grain boundary fracture. Here, a methodology is presented to isolate the role of grain boundary structure on interfacial fracture properties, such as the tensile strength and work of separation, using atomistic simulations. Instead of 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

SUBMITTER: Dingreville R 

PROVIDER: S-EPMC5566553 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature