Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1524499 | Materials Chemistry and Physics | 2011 | 6 Pages |
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.
► A pressure-induced phase transition of ZrC and ZrN is predicted. ► The transition pressures are 295 GPa for ZrC and 205 GPa for ZrN, respectively. ► Debye temperature as a function of pressure and temperature of ZrN are presented.