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Keywords
(17)
Bulk Modulus
Density Function Theory
Elastic Constant
Elastic Properties
Experimental Data
firstprinciples calculation
Heat Capacity
High Pressure
Low Temperature
Plane Waves
poisson's ratio
Shear Modulus
Shear Wave Velocity
Thermal Expansion
Thermodynamic Properties
young's modulus
Generalized Gradient Approximation
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The structural, elastic and thermodynamic properties of the cotunnitetype phase of Hafnia under high pressure from firstprinciples calculations
The structural, elastic and thermodynamic properties of the cotunnitetype phase of Hafnia under high pressure from firstprinciples calculations,10.1
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The structural, elastic and thermodynamic properties of the cotunnitetype phase of Hafnia under high pressure from firstprinciples calculations
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Bo Zhu
,
Hai Sheng Ren
,
Jun Zhu
,
Yan Jun Hao
,
Jun Liu
,
Chun Ming Zhang
,
Xiao Jiang Long
The structural, elastic, and
thermodynamic properties
of the cotunnitetype phase of hafnium dioxide (HfO2) under
high pressure
are investigated using pseudopotential planewave methods within the Perdew–Burke–Ernzerhof (PBE) form of
generalized gradient approximation
(GGA). The obtained results are consistent well with the
experimental data
and those calculated by others. The
elastic properties
under
high pressure
are studied for the first time. We note that the elastic constants, bulk modulus, shear modulus, Young's modulus, compressional, and shear wave velocities as well as Debye temperature increase monotonically with increasing pressure. By analyzing G/B and Poisson's ratio, the brittle–ductile behavior is assessed. In addition, polycrystalline
elastic properties
are also obtained successfully for a complete description of elastic properties. Through the quasiharmonic Debye model, the pressure P and temperature T dependence of the
bulk modulus
B, variation of the
thermal expansion
α,
heat capacity
CV, and Grüneisen constant γ are studied systematically. At low temperatures, CV is proportional to T3, and CV tends to the Dulong–Petit limit at higher temperatures.
Journal:
Physica Bcondensed Matter  PHYSICA B
, vol. 406, no. 13, pp. 25012508, 2011
DOI:
10.1016/j.physb.2011.03.036
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