First-principles study of metallic iron interfaces

Selenium adsorption at different coverages on Fe(1 0 0) and Fe(1 1 1): A DFT study

“…The local spin magnetic moment of 2.20 B (Bohr magnetron) is in full agreement with previous calculations [31,32]. The approach used here is similar to that reported by Hung et al, giving a good description of bulk and ideal surface properties of bcc Fe [33]. Bader analysis was used to calculate magnetic moments and electronic charges on atoms [34].…”

Generalization of equivalent crystal theory to include angular dependence

“…From there a pair of roots is identified at x = 0.959 and γ = 1.119. Substituting these values in equation (18) provides ∆E AQS = 2.49 J/m 2 , which compares well with 2.247 J/m 2 from first principles [2,3].…”

“…Hung et al [3] have done a first-principles density functional theory calculation where they obtained the energy as a function of separation of two surface-terminated bulks. Call that energy curve E(γd 0 ), where d 0 = ca 0 is the equilibrium interplanar distance, a 0 is the equilibrium lattice parameter, and c is a geometric factor that depends on the orientation and the crystal structure.…”

“…Here we have assumed an exponential form for the contribution to the energy as a function of depth. Hung et al [2] have shown that the electron density in slabs of increasing widths rapidly approaches its bulk value .The total energy E tot can be calculated as:Where N A is the number of atoms in-plane, N D is the number of layers (although the sum goes to infinity here, in practice N D is very large but not infinite).Calling N = N A .N D , the total number of atoms, we obtain:Hung et al [3] have done a first-principles density functional theory calculation where they obtained the energy as a function of separation of two surface-terminated bulks. Call that energy curve E(γd 0 ), where d 0 = ca 0 is the equilibrium interplanar distance, a 0 is the equilibrium lattice parameter, and c is a geometric factor that depends on the orientation and the crystal structure.…”

Quantification of ferrite-martensite interface in dual phase steels: A first-principles study

“…DFT methods have also been applied to study metallic iron surfaces such as surface relaxation [26] as well as surface magnetic moments [27] and have proven to be in good agreement with experiments. In a study by Hung et al the adhesion between bulk-terminated BCC Fe (100) and Fe (110) interfaces was simulated in epitaxy and the maximum lattice mismatch possible for epitaxial growth was determined using DFT with the plane wave pseudopotential approximation [28].…”