TY - JOUR
T1 - The structural phase transition and elastic properties of zirconia under high pressure from first-principles calculations
AU - Ren, Haisheng
AU - Zhu, Bo
AU - Zhu, Jun
AU - Hao, Yanjun
AU - Yu, Bairu
AU - Li, Yanhong
N1 - Funding Information:
We acknowledge the support for this work by the Fundamental Research Funds for the Central Universities ( 2009SCU11124 ).
PY - 2011/5
Y1 - 2011/5
N2 - The structural phase transition and elastic properties of monoclinic, orthoI and orthoII zirconium dioxide (ZrO2) are investigated by using pseudopotential plane-wave methods within the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation (GGA). Our calculated equilibrium structural parameters of ZrO2 are in good agreement with the available experimental data. On the basis of enthalpy versus pressure data obtained from our theoretical calculations for high pressure, we find that phase transition pressure from monoclinic to orthoI and orthoI to orthoII are ca. 7.94 GPa and 11.58 GPa, respectively, which are in good agreement with the experimental observations. Especially, the elastic properties of orthoII ZrO2 under high pressure are studied for the first time. We note that the elastic constants, bulk moduli, shear moduli, compressional and shear wave velocities as well as Debye temperature of orthoII ZrO2 increase monotonically with increasing pressure. By analyzing G/B, the brittle-ductile behavior of ZrO2 is assessed. In addition, polycrystalline elastic properties are also obtained successfully for a complete description of elastic properties.
AB - The structural phase transition and elastic properties of monoclinic, orthoI and orthoII zirconium dioxide (ZrO2) are investigated by using pseudopotential plane-wave methods within the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation (GGA). Our calculated equilibrium structural parameters of ZrO2 are in good agreement with the available experimental data. On the basis of enthalpy versus pressure data obtained from our theoretical calculations for high pressure, we find that phase transition pressure from monoclinic to orthoI and orthoI to orthoII are ca. 7.94 GPa and 11.58 GPa, respectively, which are in good agreement with the experimental observations. Especially, the elastic properties of orthoII ZrO2 under high pressure are studied for the first time. We note that the elastic constants, bulk moduli, shear moduli, compressional and shear wave velocities as well as Debye temperature of orthoII ZrO2 increase monotonically with increasing pressure. By analyzing G/B, the brittle-ductile behavior of ZrO2 is assessed. In addition, polycrystalline elastic properties are also obtained successfully for a complete description of elastic properties.
KW - Elastic properties
KW - First-principles study
KW - Phase transition
KW - ZrO
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U2 - 10.1016/j.solidstatesciences.2011.02.013
DO - 10.1016/j.solidstatesciences.2011.02.013
M3 - Article
AN - SCOPUS:79955474933
SN - 1293-2558
VL - 13
SP - 938
EP - 943
JO - Solid State Sciences
JF - Solid State Sciences
IS - 5
ER -