2013/07/15 by Monica Pozzo, Dario Alfè, Pozzo, Monica +1
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Solidification and crystal growth phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1307.4061
5 pages, 2 figures
arxiv created 2013/07/15 · openalex publication_date 2013/07/15 · arxiv updated 2013/07/16 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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 \bf 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.