Point defect absorption by grain boundaries in $\alpha$-iron by atomic density function modeling

TL;DR

This study uses atomic density function theory to analyze how grain boundaries in alpha-iron absorb point defects, revealing the dependence on misorientation angle and validating the method's accuracy in reproducing elastic properties.

Contribution

The paper demonstrates that ADFT can effectively model point defect absorption at grain boundaries and accurately reproduce elastic properties in alpha-iron.

Findings

Sink strength varies with misorientation angle.

ADFT reproduces elastic properties of alpha-iron.

Point defect formation volume is well captured.

Abstract

Using the atomic density function theory (ADFT), we examine the point defect absorption at [110] symmetrical tilt grain boundaries in body-centered cubic iron. It is found that the sink strength strongly depends on misorientation angle. We also show that the ADFT is able to reproduce reasonably well the elastic properties and the point defect formation volume in $\alpha$-iron.