Author/Authors :
del Rio، نويسنده , , Emma and Sampedro، نويسنده , , Jesْs M. and Dogo، نويسنده , , Harun and Caturla، نويسنده , , Marيa J. and Caro، نويسنده , , Magdalena and Caro، نويسنده , , Alfredo and Perlado، نويسنده , , J. Manuel، نويسنده ,
Abstract :
A modified version of the concentration-dependent model (CDM) potential (A. Caro et al., Phys. Rev. Lett. 95 (2005) 075702) [1] has been developed to study defects in Fe–Cr for different Cr concentrations. A comparison between this new potential and DFT results for a variety of point defect configurations is performed in order to test its reliability for radiation damage studies. The effect of Cr concentration on the vacancy formation energy in Fe–Cr alloys is analyzed in detail. This study shows a linear dependence of the vacancy formation energy on Cr concentration for values above 6% of Cr. However, the formation energy deviates from the linear interpolation in the region below 6% Cr concentration. In order to understand this behavior, the influence of the relative positions between Cr atoms and vacant sites on the vacancy formation energy has been studied.
