|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Grain Boundaries and Interfaces: Metastability, Disorder, and Non-Equilibrium Behavior
||Atomic-scale Analysis of Heterogeneous Nickel Solute Segregation into Random Grain Boundaries and Polycrystals
||Frederic Sansoz, Eve-Audrey Picard, Tara Nenninger
|On-Site Speaker (Planned)
Different segregation types in nanocrystalline alloys have been described in the literature as either homogeneous or heterogeneous, which differently impacts their mechanical properties. In heterogeneous segregation, solute atoms are clustered along some grain boundaries (GBs), while other GB regions remain solute-free, as evidenced with Ni segregation in nanocrystalline Ag. This talk presents our recent efforts to better understand solute atom arrangements within random GB networks, with particular focus on heterogeneous Ni segregation in different FCC, BCC and HCP alloys. Using hybrid MC/MD, we simulated and analyzed solute segregation in random Ag, Al, Nb and Zr polycrystals, each with same solute content of 4 at.% Ni. A spectrum of segregation configurations from fully heterogeneous to fully homogeneous is revealed. Second, a fast algorithm based on atomic-scale GB segregation energy spectra was developed and applied to quantify the alloy tendency for heterogeneous segregation in both symmetric GBs and random GBs of polycrystals.
||Modeling and Simulation, Characterization, Other