Atomic density function modeling of atomic structure of grain boundaries

E.D.F. - R&D, D´epartement MMC, Les Renardi`eres, France(Dated: December 16, 2013)A model based on the continuous atomic density function (ADF) approach is applied to predictthe atomic structure of grain boundaries (GBs) in iron. Symmetric tilt GBs with the [100] and [110]tilt axes in BCC iron are modeled and then relaxed by molecular dynamics (MD) simulations. Theshape of the GB energy curve obtained in the ADF model reproduces well the peculiarities of theangles 70.53