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Pressure-induced phase transition and thermophysical properties of cubic refractory metal nitrides: Theory

机译:立方难熔金属氮化物的压力诱导相变和热物理性质:理论

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摘要

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, θ_D, υ_0,γ, β, α_V/ C_V), where some of the properties are being reported for the first time on these materials.
机译:本文报道了使用三体力势模型计算的难熔金属氮化物(即TiN,ZrN,HfN,VN,NbN和TaN)的结构稳定性,压力诱导的相变和热物理性质。在162-370 GPa的压力范围内,观察到结构相从母体NaCl(B1)型相转变为最稳定的CsCl(B2)型相。研究包括热物理性质的计算(U,f,θ_D,υ_0,γ,β,α_V/ C_V),其中一些性质是首次报道这些材料。

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