Solubility and grain boundary segregation of iron in hcp titanium: A computational study

D. A. Aksyonov, A. G. Lipnitskii

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Iron is a potential element for developing cheap titanium alloys and a possible stabilizer of the nanostructured state. In this work, solubility, formation of Fe-Fe complexes and grain boundary segregation of Fe are studied in α-titanium using density functional theory. It is found that Fe prefers to be in substitutional sites in the bulk region and in interstitial sites at grain boundaries of α-Ti. The main contribution to solubility is provided by strongly bound Fe-Fe complexes. At certain conditions segregation of iron can provide notable stabilization of grain boundaries, reducing their energy by more than 200 mJ/m2. Finally, it is shown that precipitation of Fe at Ti grain boundary is a favorable process that occurred without nucleation barriers.

Original languageEnglish
Pages (from-to)266-272
Number of pages7
JournalComputational Materials Science
Volume137
DOIs
Publication statusPublished - Sep 2017

Keywords

  • Density functional theory
  • Grain boundary segregation
  • Iron
  • Titanium alloys

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