%0 Journal Article
%@ 1098-0121
%A Pozzo, M
%A Alfe, D
%D 2013
%F discovery:1415892
%J Physical Review B
%N 2
%T Melting curve of face-centered-cubic nickel from first-principles calculations
%U https://discovery.ucl.ac.uk/id/eprint/1415892/
%V 88
%X 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 [ Phys. Rev. B 87 054108 (2013)]. The zero pressure DFT melting slope is calculated to be 30±2 K, in good agreement with the experimental value of 28 K.
%Z © APS 2013