Abstract
The structural transition and thermal properties (thermodynamic and thermoelastic properties) of Ni3Nb-D022 phase are investigated by first-principles combined with quasi-harmonic approximation method. The computed results show that the structural transition from Ni3Nb-D022 to Ni3Nb-D0a primitively occurs at the temperature range of 950–960K. The phase structure is thermally stable but easily compressed. The heat capacity tends to Dulong-Petit limit when the temperature is higher than 900K. The computed thermoelastic properties of Ni3Nb-D022 phase reveal the slight softening trends with the increased temperature, indicating that the Ni3Nb-D022 phase is well heat-resistance. Additionally, Ni3Nb-D022 phase is ductile at the temperature range of 0–900K, and its hardness decreases with the increased temperature. Moreover, the Ni3Nb-D022 phase is anisotropic and has a distinct dependence on crystal orientations. The strengths of chemical bond along [100] and [010] orientations on (001) plane are slightly weakened with the increase of temperature.
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