Correction to: Embrittlement Analysis of Σ5[210]/(-1-20) FeAl Grain Boundary in Presence of Defects: An Ab Initio Study

Metallurgical and Materials Transactions A -     

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 \(\sum {{{{5}\left[ {{21}0} \right]} \mathord{\left/ {\vphantom {{{5}\left[ {{21}0} \right]} {\left( {\overline{1}\overline{2}0} \right)}}} \right. \kern-\nulldelimiterspace} {\left( {\overline{1}\overline{2}0} \right)}}}\) 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.

     

Raman scattering study of the immiscible region in InGaAsP grown by LPE on (100) and (111) GaAs

We have studied the asymmetric broadening of the Raman spectra of In_xGa_1-xAs_yP_1-y grown on GaAs substrates by means of the spatial correlation model. The broadening phenomena was found to be enhanced in the region of immiscibility, in agreement with PL observations. In Raman measurements, the broadening is more enhanced in the samples grown on (100) substrates than in the samples grown on (111) substrates. The enhancement is attributed to the immiscibility included in the samples grown on (100) substrate.