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Melting curve of face-centered-cubic nickel from first-principles calculations

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. Green open access

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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.

Type: Article
Title: Melting curve of face-centered-cubic nickel from first-principles calculations
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.88.024111
Publisher version: http://dx.doi.org/10.1103/PhysRevB.88.024111
Language: English
Additional information: © APS 2013
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/1415892
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