eprintid: 1415892 rev_number: 27 eprint_status: archive userid: 608 dir: disk0/01/41/58/92 datestamp: 2013-12-03 20:00:07 lastmod: 2020-02-13 05:07:48 status_changed: 2013-12-03 20:00:07 type: article metadata_visibility: show item_issues_count: 0 creators_name: Pozzo, M creators_name: Alfe, D title: Melting curve of face-centered-cubic nickel from first-principles calculations ispublished: pub divisions: UCL divisions: A01 divisions: B04 divisions: C06 divisions: F57 note: © APS 2013 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 [ 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. date: 2013-07-17 official_url: http://dx.doi.org/10.1103/PhysRevB.88.024111 vfaculties: VMPS oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green verified: verified_manual elements_source: WoS-Lite elements_id: 888514 doi: 10.1103/PhysRevB.88.024111 lyricists_name: Alfe, Dario lyricists_name: Pozzo, Monica lyricists_id: DALFE65 lyricists_id: MPOZZ94 full_text_status: public publication: Physical Review B volume: 88 number: 2 article_number: 024111 issn: 1098-0121 citation: Pozzo, M; Alfe, D; (2013) Melting curve of face-centered-cubic nickel from first-principles calculations. Physical Review B , 88 (2) , Article 024111. 10.1103/PhysRevB.88.024111 <https://doi.org/10.1103/PhysRevB.88.024111>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1415892/1/PhysRevB.88.024111.pdf