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- W2798661644 abstract "First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system αTiOX, or αTi[]1−XOX ([ ]=Vacancy; 0≤X≤1/2), by the cluster expansion (CE) method. The predicted diagram has ordered ground-state (GS) phases at: X=0 (hcp αTi, P63mmc); X=1/6 (Ti6O: P3¯1c, R3, R3¯); X≈1/3 (Ti3O: R3¯, P3¯1c, R3¯′); and X=1/2 (Ti2O: Pbcn; contrary to previous reports that it is anti-CdI2). Both at X= 1/6 and X= 1/3 density functional theory (DFT) calculations predict at least triply degenerate GS (three structure energies at each composition that are within ≈ 0.001 eV; i.e. within DFT error). In the CE, this leads to exactly triply degenerate GS at both compositions. The calculated phase diagram includes a broad field between Ti6O and Ti3O in which the stable phases have layer-structures that are related to the anti-CdI2-structure. It appears that disordering of the Ti6O- and Ti3O-GS involves cascades of first-order transitions that are suggestive of Devil's staircases." @default.
- W2798661644 created "2018-05-07" @default.
- W2798661644 creator A5008220432 @default.
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- W2798661644 date "2012-12-01" @default.
- W2798661644 modified "2023-09-25" @default.
- W2798661644 title "First principles phase diagram calculations for the octahedral-interstitial system αTiOX, 0≤X≤1/2" @default.
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- W2798661644 doi "https://doi.org/10.1016/j.calphad.2012.09.004" @default.
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