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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...
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