The connections between grain boundary (GB) structure and segregation are elucidated for a=5(310) tilt GB, for a Pt-1 at.% Au alloy, at 850 K. The binding free energy of segregation at specific sites in the |C| and |C′| structures is calculated using the overlapping distributions Monte Carlo method and indirectly via Monte Carlo simulations. The segregation free energy profiles for the |C| and |C′| structures are very different. The adsorptive capacity for solute of the |C| and |C′| tilt GB structures are compared to the same quantity for a=5(002) twist GB between 850 and 1650 K.
ASJC Scopus subject areas
- Physics and Astronomy(all)