Melting curve of face-centered-cubic nickel from first-principles calculations

Abstract

The melting curve of Ni up to 100 GPa has been calculated using first-principles methods based on density functional theory (DFT). We used two complementary approaches: (i) coexistence simulations with a reference system and then free-energy corrections between DFT and the reference system, and (ii) direct DFT coexistence using simulation cells including 1000 atoms. The calculated zero pressure melting temperature is slightly underestimated at 1637±10 K (experimental value is 1728 K), and at high pressure is significantly higher than recent measurements in diamond-anvil cell experiments. The zero pressure DFT melting slope is calculated to be 30±2 K, in good agreement with the experimental value of 28 K. © 2013 American Physical Society.