首页|Thermodynamic study of delta-Ni3Nb, nucleation phase gamma and transformation phase gamma '' under high pressure: First-principles calculations
Thermodynamic study of delta-Ni3Nb, nucleation phase gamma and transformation phase gamma '' under high pressure: First-principles calculations
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NSTL
Elsevier
The electronic and thermodynamic variation of the delta-Ni3Nb phase with pressure in the range of 0-1200 GPa under hydrostatic pressure was investigated by DFT. By comparing the nucleation phase gamma with the transition phase gamma '', it is found that the magnitude of the stability of the three phases remains the same under 0-1200 GPa, and the difference between the stability of delta and gamma '' phases is small and both are larger than that of gamma. This in- dicates that the delta phase has the precipitation law of gamma -> delta and gamma ''->delta under 0-1200 GPa under hydrostatic pressure. The calculated data show that the results obtained by using the GGA-PW91 generalized function have the smallest error with the experimental value, and the properties of energy, cell volume, density of states, differential charge, elastic constant and phonon of gamma, gamma '' and delta phases are calculated after the convergence of each parameter, and the delta phase is a strongly anisotropic material and the most dense vibration at 4.8 and 6.6 THz frequencies and the heat capacity delta>gamma ''>gamma relationship.
NSTL
Elsevier
