Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Engineering
Atomic-Scale Analysis Of Solute Segregation Energy Into Grain Boundaries And Polycrystals, Tara Nenninger
Atomic-Scale Analysis Of Solute Segregation Energy Into Grain Boundaries And Polycrystals, Tara Nenninger
Graduate College Dissertations and Theses
Solute segregation in grain boundaries (GBs) is used in design to stabilize nanocrystalline alloys. While analyzing GB segregation energy as a spectrum allows for a more in-depth analysis of the effects of GB atomic structure on solute segregation, this method inherently ignores solute-solute interaction by nature of considering one solute at a time. Here we develop an efficient molecular statics (MS) algorithm for determining the local effect of solute-solute interaction on GB segregation. We apply this algorithm to a Σ9 (221) symmetric tilt grain boundary in a bicrystal as well as a randomly oriented polycrystal for Ni and Cu solutes …