Embrittlement analysis of \(∑5[210]/(−1−20)\) FeAl grain boundary in presence of defects : an <em>ab initio</em> study
Lehenkari, Touko; Aravindh, S. Assa; Cao, Wei; Alatalo, Matti; Huttula, Marko; Kömi, Jukka (2021-10-09)
Lehenkari, T., Aravindh, S.A., Cao, W. et al. Embrittlement Analysis of ∑5[210]/(−1−20) FeAl Grain Boundary in Presence of Defects: An Ab Initio Study. Metall Mater Trans A 52, 5215–5220 (2021). https://doi.org/10.1007/s11661-021-06450-y
© The Author(s) 2021, corrected publication 2021. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
https://creativecommons.org/licenses/by/4.0/
https://urn.fi/URN:NBN:fi-fe2022020217344
Tiivistelmä
Abstract
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 Embrittlement analysis of \(\sum {{{{5}\left[ {{21}0} \right]} \mathord{\left/ {\vphantom {{{5}\left[ {{21}0} \right]} {\left( {\overline{1}\overline{2}0} \right)}}} \right.} {\left( {\overline{1}\overline{2}0} \right)}}}\) FeAl grain boundary in presence of defects : an ab initio study 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.
Kokoelmat
- Avoin saatavuus [32026]