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

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.