Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
4
From page
91
To page
94
Abstract
The transition phase of PtC from zincblende (ZB) structure to rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory; the thermodynamic properties of the ZB and RS structures under high pressure and temperature are obtained through the quasi-harmonic Debye model. The transition phase from ZB structure to RS structure occurs at the pressure of 51.7 GPa, which agrees well with other calculated values. Moreover, the dependences of the relative volume V / V 0 on the pressure P , the Debye temperature Θ and heat capacity C V on the pressure P , together with the heat capacity C V on the temperature T are also successfully obtained.
Journal title
Acta Tropica
Serial Year
2008
Journal title
Acta Tropica
Record number
1750130
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