Formation of Anatase Phase in HfO2 in Tensile Stress: An Ab Initio Study

Durandurdu M.

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, cilt.93, sa.5, ss.1467-1469, 2010 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 93 Sayı: 5
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1111/j.1551-2916.2009.03583.x
  • Dergi Adı: JOURNAL OF THE AMERICAN CERAMIC SOCIETY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1467-1469
  • Abdullah Gül Üniversitesi Adresli: Hayır

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.