Fig. 6: Ab initio calculated Cp(T), α(T), and BS(T) up to the melting point for Nb, Ni, Al, and Mg. | npj Computational Materials

Fig. 6: Ab initio calculated Cp(T), α(T), and BS(T) up to the melting point 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. 6

Calculations are compared to experimental results shown in blue circles. Results considering different excitation mechanisms (effective QH (qh), anharmonic (ah), electronic (el), and magnetic (mag)) are shown. Nb and Ni results are for PBE, while for Al and Mg LDA results are additionally shown. The following experimental values are used for comparison: Nb41,53,54,55, Ni41,51,52, Al5,41,56, and Mg5,41,57.

Back to article page