Engineering Science and Materials Commons^™

Atomistic Simulation Study Of Nickel Solute Segregation And Mechanical Behavior In Nanocrystalline Fcc, Bcc And Hcp Binary Alloys, Eve-Audrey Picard

Graduate College Dissertations and Theses

Nanocrystalline metals and alloys have been proven to possess unprecedentedly higher tensile strength than coarse-grained conventional metals. The extreme grain refinement in nanocrystalline metals, however, negatively affects these materials by reducing their ductility through grain-boundary embrittlement and shear localization mechanisms that are promoted by segregation of solute atoms to the interfaces. Different segregation behaviors described in the literature can be divided into either heterogeneous or homogeneous types. Yet current understanding of the impact of solute atom arrangements within grain boundary networks on mechanical properties of cubic and hexagonal nanocrystals remains limited. In this thesis, hybrid Monte-Carlo and molecular dynamics simulations …