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2011 | 120 | 3 | 501-506
Article title

High-Pressure Phase Transitions and Thermodynamic Behaviors of Cadmium Sulfide

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EN
Abstracts
EN
The pressure-induced phase transitions of cadmium sulfide semiconductor in both zinc-blende and wurtzite structures are investigated by ab initio plane-wave pseudopotential density functional theory with the local density approximation. On the basis of the fourth-order Birch-Murnaghan equation of state, the phase transition pressures P_{t} are determined by the enthalpy criterion. It is found that the phase transitions occur at pressure of 2.57 GPa (zinc blende-rocksalt structure) and 2.60 GPa (wurtzite-rocksalt structure), respectively. The equilibrium structural parameters, elastic constants, and phase transition pressures are calculated and compared with the experimental data available and other theoretical results. According to linear-response approach, the thermodynamic properties such as the free energy, enthalpy, entropy, and heat capacity are also obtained successfully from the phonon density of state.
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EN
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Year
Volume
120
Issue
3
Pages
501-506
Physical description
Dates
published
2011-09
received
2010-08-02
(unknown)
2011-04-05
(unknown)
2011-05-10
Contributors
author
  • School of Science, East China Institute of Technology, Nanchang, 330013, China
  • Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics Chinese Academy of Engineering Physics, Mianyang, 621900, China
author
  • School of Science, East China Institute of Technology, Nanchang, 330013, China
author
  • Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics Chinese Academy of Engineering Physics, Mianyang, 621900, China
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Document Type
Publication order reference
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YADDA identifier
bwmeta1.element.bwnjournal-article-appv120n324kz
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