Grain boundary configurations and thermodynamic equilibrium state of low Cr Fe-Cr alloys studied ab initio and by Metropolis Monte Carlo simulations
2010
Abstract
Several stable configurations of the Sigma=5 (210) grain boundary in bcc iron are identified with a dedicated algorithm coupled with molecular dynamics simulations at zero temperature. These are then characterized in detail by means of ab initio relaxations using a spin polarized basis set.
Grain boundary energies are estimated and compared with classical predictions using the state-of-the-art potentials. Canonical Metropolis Monte Carlo simulations are then used to predict Cr segregation effects in FeCr alloys at several defects, with a special emphasis on the Sigma=5 (210) grain boundary.
An attempt is made to correlate segregation and ordering with local stress properties.