The Effect of Vacancies on Grain Boundary Segregation in Ferromagnetic fcc Ni.

ABSTRACT: This work presents a comprehensive and detailed ab initio study of interactions between the tilt 5(210) grain boundary (GB), impurities X (X = Al, Si) and vacancies (Va) in ferromagnetic fcc nickel. To obtain reliable results, two methods of structure relaxation were employed: the automatic full relaxation and the finding of the minimum energy with respect to the lattice dimensions perpendicular to the GB plane and positions of atoms. Both methods provide comparable results. The analyses of the following phenomena are provided: the influence of the lattice defects on structural properties of material such as lattice parameters, the volume per atom, interlayer distances and atomic positions; the energies of formation of particular structures with respect to the standard element reference st

SUBMITTER: Mazalova M 

PROVIDER: S-EPMC7221896 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature