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

Add time:07/14/2019    Source:sciencedirect.com

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.

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