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Jiang, Kaiyun
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article
Ab initio study of effects of substitutional additives on the phase stability of γ -alumina
Abstract
<p>Using ab initio calculations, we have evaluated two structural descriptions of γ -Al<sub>2</sub>O<sub>3</sub>, spinel and tetragonal hausmannite, and explored the relative stability of γ -Al<sub>2</sub>O<sub>3</sub> with respect to α-Al<sub>2</sub>O<sub>3</sub> with 2.5 at.% of Si, Cr, Ti, Sc, and Y additives to identify alloying element induced electronic structure changes that impede the γ to α transition. The total energy calculations indicate that Si stabilizes γ -Al<sub>2</sub>O<sub>3</sub>, while Cr stabilizes α-Al<sub>2</sub>O<sub>3</sub>. As Si is added, a bond length increase in α-Al<sub>2</sub>O<sub>3</sub> is observed, while strong and short Si-O bonds are formed in γ -Al<sub>2</sub>O<sub>3</sub>, consequently stabilizing this phase. On the other hand, Cr additions induce a smaller bond length increase in α-Al<sub>2</sub>O<sub>3</sub> than in γ -Al<sub>2</sub>O<sub>3</sub>, therefore stabilizing the α-phase. The bulk moduli of γ -Al<sub>2</sub>O<sub>3</sub> with these additives show no significant changes. The phase stability and elastic property data discussed here underline the application potential of Si alloyed γ -Al<sub>2</sub>O<sub>3</sub> for applications at elevated temperatures. Furthermore it is evident that the tetragonal hausmannite structure is a suitable description for γ -Al<sub>2</sub>O<sub>3</sub>.</p>