Formation of Anatase Phase in HfO2 in Tensile Stress: An Ab Initio Study
Özet
We report a direct computational evidence of a phase transformation from the baddeleyite phase to an anatase-like phase in HfO2 with the application of tensile stress. The phase transformation is first order and associated with the shear deformation. The energy-volume calculations indicate that the energetics of the anatase crystal is favorable and the baddeliyite-to-anatase phase transformation occurs -1.0 GPa, implying that the anatase-like phase of HfO2 can be grown experimentally as thin films under tensile strain.
Kaynak
JOURNAL OF THE AMERICAN CERAMIC SOCIETYCilt
93Sayı
5Bağlantı
https://dx.doi.org/10.1111/j.1551-2916.2009.03583.xhttps://hdl.handle.net/20.500.12513/2385
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