Interrelation between the grain boundary energy and the packing density in α-Fe

Using ab initio approach interrelations between the grain boundary energy, the atomic packing density in the interface plane and the magnetic states of atoms was studied for and symmetrical tilt grain boundaries in α- Fe. In the latter case three variants of Σ5(210) GB was studied. It is shown that a decrease of the grain boundary energy is correlated with an increase of the packing density and a decrease of deviation of the magnetic moment of Fe atoms from bulk value. Additionally, the peculiarities of the interatomic interaction near GB plane are discussed.Using ab initio approach interrelations between the grain boundary energy, the atomic packing density in the interface plane and the magnetic states of atoms was studied for and symmetrical tilt grain boundaries in α- Fe. In the latter case three variants of Σ5(210) GB was studied. It is shown that a decrease of the grain boundary energy is correlated with an increase of the packing density and a decrease of deviation of the magnetic moment of Fe atoms from bulk value. Additionally, the peculiarities of the interatomic interaction near GB plane are discussed.