@article{discovery1415892, journal = {Physical Review B}, number = {2}, year = {2013}, volume = {88}, title = {Melting curve of face-centered-cubic nickel from first-principles calculations}, month = {July}, note = {{\copyright} APS 2013}, issn = {1098-0121}, 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{$\pm$}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{$\pm$}2 K, in good agreement with the experimental value of 28 K.}, url = {http://dx.doi.org/10.1103/PhysRevB.88.024111}, author = {Pozzo, M and Alfe, D} }