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