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Formation of Anatase Phase in HfO 2 in Tensile Stress: An Ab Initio Study
Author(s) -
Durandurdu Murat
Publication year - 2010
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1551-2916.2009.03583.x
Subject(s) - anatase , materials science , phase (matter) , ultimate tensile strength , ab initio , stress (linguistics) , composite material , crystallography , thermodynamics , chemical engineering , chemical physics , chemistry , organic chemistry , physics , linguistics , philosophy , photocatalysis , engineering , catalysis
We report a direct computational evidence of a phase transformation from the baddeleyite phase to an anatase‐like phase in HfO 2 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 HfO 2 can be grown experimentally as thin films under tensile strain.