TY  - JOUR
AV  - public
TI  - Melting curve of face-centered-cubic nickel from first-principles calculations
Y1  - 2013/07/17/
SN  - 1098-0121
ID  - discovery1415892
UR  - http://dx.doi.org/10.1103/PhysRevB.88.024111
IS  - 2
N2  - 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.
N1  - © APS 2013
VL  - 88
JF  - Physical Review B
A1  - Pozzo, M
A1  - Alfe, D
ER  -