Record number :
1063310
Title of article :
First-principles investigations on electronic, elastic and thermodynamic properties of ZrC and ZrN under high pressure
Author/Authors :
Aimin Hao، نويسنده , , Tiejun Zhou، نويسنده , , Yan Zhu، نويسنده , , Xinyu Zhang، نويسنده , , Riping Liu، نويسنده ,
Issue Information :
دوهفته نامه با شماره پیاپی سال 2011
Pages :
6
From page :
99
To page :
104
Abstract :
An investigation on electronic structure, elastic and thermodynamic properties of ZrC and ZrN under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced structure transition of ZrC and ZrN is from NaCl-type (B1) to CsCl-type (B2) structure. The transition pressures are 295 and 205 GPa for ZrC and ZrN, respectively. The elastic constants, Debye temperature, and heat capacity each as a function of pressure and/or temperature of ZrN are presented.
Keywords :
Electronic property , Elastic property , High pressure , Thermodynamic property
Journal title :
Materials Chemistry and Physics
Serial Year :
2011
Link To Document :
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