Calculation of energy and magnetic susceptibility of Fe atomic system during dislocation motion in magnetic field

The purpose is to calculate the change in the total energy of a small fragment of an idealized lattice of iron (in its pure form and with impurity atoms) containing an edge dislocation during its elementary motion at one interatomic spacing, both under the influence of a constant magnetic field and without it. The introduction of a magnetic field into the system is aimed at checking the adequacy of the description of the phenomenon of magnetoplasticity by changing the total energy of the atomic system.

The design procedure is based on a quantum-mechanical description of the switching process of the covalent bond of atoms in the dislocation core. The authors used the method of density functional theory in the Kohn-Shem version, implemented in the GAUSSIAN 09 software package. Using the perturbation theory, the authors modeled the impact of an external constant magnetic field on the energy of a system of lattice atoms.

The simulation results confirmed the effect of an external constant magnetic field on the switching energy of the covalent bond of atoms in the dislocation core, and also a change in the magnetic susceptibility of a system of atoms with a dislocation. This complements the description of the magnetoplastic effect during the deformation of metals.

The authors created quantum-mechanical models of the dislocation motion in the Fe crystal lattice: without impurities, with a substitutional atom Cr and with an interstitial atom C. The models take into account the influence of an external constant magnetic field.