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Title: Ab initio-based prediction and TEM study of silicide precipitation in titanium
Authors: Poletaev, D. O.
Lipnitskii, A. G.
Kartamyshev, A. I.
Aksyonov, D. A.
Tkachev, E. S.
Keywords: technique
metal science
titanium silicides
titanium alloys
density functional theory
transmission electron microscopy
Issue Date: 2014
Citation: Ab initio-based prediction and TEM study of silicide precipitation in titanium / D. O. Poletaev [et al.] // Computational Materials Science. - 2014. - №95.-P. 456-463. - Doi:10.1016/j.commatsci.2014.08.010. - Refer.: p. 462-463.
Abstract: In this work we applied our recently developed thermodynamic model to predict the structure of Ti-Si precipitates in α-Ti matrix of the Ti-Si alloy with total Si concentration of 0.7 wt.%. We considered all prominent Ti-Si phases such as Ti₃Si; Ti₅Si₃; Ti₅Si₄; TiSi and two TiSi₂ phases and discovered that formation of the Ti₅Si₃ phase is more favorable than that of the Ti₃Si in contradiction with the known phase diagrams. Theoretical result was confirmed by experimental investigation of microstructure and phase composition of the model Ti-0.7Si alloy annealed at 873 K for 10 h. Indeed, the only observed phase has hexagonal Ti₅Si₃ structure. To ensure the completeness of the results we calculated ab initio elastic constants for all considered Ti-Si phases
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