First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces

Relaxations and surface energies of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces are investigated by using first-principles total energy calculations. The low-index surfaces (1 0 0), (1 1 0), and (1 1 1) are optimized with respect to the atomic coordinates. The calculations are performed within the density functional framework using the projector augmented plane wave (PAW) method. The structural property, surface relaxations and surface energies of bcc-Fe agree well with experimental data from previous computational studies. For bcc-Fe, the order of surface relaxations and surface energies is (1 1 0) < (1 0 0) < (1 1 1). The orders of surface relaxations and energies for fcc-Fe and AISI-304 stainless steel are (1 1 1) < (1 0 0) < (1 1 0) and (1 0 0) < (1 1 1) < (1 1 0), respectively. The surface energies of AISI-304 stainless steel achieved in this study provide a good basis for future experimental application.