【摘 要】
:
Using a pseudopotential plane-waves method,we calculate the phonon dispersion curves,thermodynamic properties,and hardness values of α-CdP2 andβ-CdP2 under hi
【机 构】
:
The High Pressure Research Center of Science and Technology, Zhengzhou University of Light Industry,
论文部分内容阅读
Using a pseudopotential plane-waves method,we calculate the phonon dispersion curves,thermodynamic properties,and hardness values of α-CdP2 andβ-CdP2 under high pressure.From the studies of the phonon property and enthalpy difference curves,we discuss a phase transform from β-CdP2 to α-CdP2 in a pressure range between 20 GPa and 25 GPa.Then,the thermodynamic properties,Debye temperatures,and heat capacities are investigated at high pressures.What is more,we employ a semiempirical method to evaluate the pressure effects on the hardness for these two crystals.The results show that the hardness values of both α-CdP2 and β-CdP2 increase as pressure is increased.The influence mechanism of the pressure effect on the hardness of CdP2 is also briefly discussed.
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