Fig. 5: Ab initio calculated thermodynamic potentials for Nb, Ni, Al, and Mg. | npj Computational Materials

Fig. 5: Ab initio calculated thermodynamic potentials for Nb, Ni, Al, and Mg.

From: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Fig. 5

Gibbs energy G(T) at 100 kPa (first column), free energy F(V) at Tmelt (second column), and anharmonic free energy Fah(V, T) (third column), using the PBE XC functional. The G(T) values are referenced to the minimum energy of the static lattice at 0 K. Calculations using the CALPHAD method41 (aligned to the ab initio values at room temperature) are shown in blue dots for comparison. The insets contain the full ab initio Gibbs energy at high temperatures with respect to the CALPHAD values, with the results for LDA added for Al and Mg. For G(T) and F(V, Tmelt), curves including different excitation mechanisms are shown. The melting temperatures Tmelt correspond to experimental values. The error bars denote a 95% confidence interval.

Back to article page