Abstract
The present paper reports the structural stability, pressure-induced phase transition, and thermophysical properties for refractory metal nitrides (viz: TiN, ZrN, HfN, VN, NbN, and TaN) computed using a three-body force potential model. The structural phase transitions from a parental NaCl (B1) type phase to the most stable CsCl (B2) type phase has been observed in the pressure range 162–370 GPa. Study includes the computation of thermophysical properties (U, f, θD, υ0,γ, β, αV/CV), where some of the properties are being reported for the first time on these materials.
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