Embrittlement Analysis of $$\sum {{{{5}\left[ {{21}0} \right]} \mathord{\left/ {\vphantom {{{5}\left[ {{21}0} \right]} {\left( {\overline{1}\overline{2}0} \right)}}} \right. \kern-\nulldelimiterspace} {\left( {-{1}-{2}0} \right)}}}$$ FeAl Grain Boundary in Presence of Defects: An Ab Initio Study

Iron aluminide (FeAl) inter-metallic compounds are potential candidates for structural applications at high temperatures owing to their superior corrosion resistance, high temperature oxidation, low density and inexpensive material cost. However, the presence of defects can lead to reduction in the strength and ductility of FeAl-based materials. Here we present a density functional theory (DFT) study of the effect of the presence of defects including Fe and Al vacancies as well as H dopants at the substitutional and interstitial sites at a $$\sum {{{{5}\left[ {{21}0} \right]} \mathord{\left/ {\vphantom {{{5}\left[ {{21}0} \right]} {\left( {\overline{1}\overline{2}0} \right)}}} \right. \kern-\nulldelimiterspace} {\left( {\overline{1}\overline{2}0} \right)}}}$$ ∑ 5 210 / 1 ¯ 2 ¯ 0 FeAl grain boundary focusing on the energetics. The plane wave pseudopotential code Vienna Ab initio Simulation Package (VASP) in the generalized gradient approximation (GGA) is used to carry out the computations. The formation energy calculations showed that intrinsic defects such as Fe and Al vacancies probably form at the GB, indicated by their negative formation energies. These vacancies can further form defect complexes with H impurities, indicated by lowered formation energies, compact bonds and charge gain of H atoms. Electronic structure analysis showed stronger hybridization of 1s orbitals of H with Fe and Al atoms, which leads to the stabilization of these defects resulting in degradation of material strength.