Unusual compression behavior ofTiO2polymorphs from first principles
نویسندگان
چکیده
منابع مشابه
The structural origin of the unusual compression behaviors in nanostructured TiO2: insights from first-principles calculations.
First-principles calculations of anatase structured TiO2 and ZrO2 as well as of TiO2-B were carried up to 20 GPa in order to develop an understanding of the unusual compression and pressure-dependent phase transitions reported for nanocrystalline (nc) pure and Zr-doped anatase and nc TiO2-B. The computations, carried out using two global hybrid density functional-Hartree-Fock formulations and a...
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The x-ray diffraction study of 12 nm CeO2 was carried out up to ~40 GPa using an angle dispersive synchrotron-radiation in a diamond-anvil cell with different pressure transmitting medium (PTM) (4:1 methanol: ethanol mixture, silicone oil and none) at room temperature. While the cubic fluorite-type structure CeO2 was retained to the highest pressure, there is progressive broadening and intensit...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2010
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.82.060102