Physics – Condensed Matter – Materials Science
Scientific paper
2009-03-09
Physics
Condensed Matter
Materials Science
Scientific paper
Structural, cohesive, and magnetic properties of two symmetric $\Sigma3(111)$ and $\Sigma5(210)$ tilt grain boundaries (GBs) in pure bcc Fe and in dilute FeCr alloys are studied from first principles. Different concentration and position of Cr solute atoms are considered. We found that Cr atoms placed in the GB interstice enhance the cohesion by 0.5-1.2 J/m$^2$. Substitutional Cr in the layers adjacent to the boundary shows anisotropic effect on the GB cohesion: it is neutral when placed in the (111) oriented Fe grains, and enhances cohesion (by 0.5 J/m$^2$) when substituted in the boundary layer of the (210) grains. The strengthening effect of the Cr solute is dominated by the chemical component of the adhesive binding energy. Our calculations show that unlike the free iron surfaces, Cr impurities segregate to the boundaries of the Fe grains. The magnetic moments on GB atoms are substantially changed and their variation correlates with the corresponding relaxation pattern of the GB planes. The moments on Cr additions are 2-4 times enhanced in comparison with that in a Cr crystal and are antiparallel to the moments on the Fe atoms.
Kiejna Adam
Ossowski Tomasz
Wachowicz E.
No associations
LandOfFree
Cohesive and magnetic properties of grain boundaries in bcc Fe with Cr additions does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Cohesive and magnetic properties of grain boundaries in bcc Fe with Cr additions, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Cohesive and magnetic properties of grain boundaries in bcc Fe with Cr additions will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-96247