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.
![[thumbnail of PhysRevB.88.024111.pdf]](https://discovery.ucl.ac.uk/style/images/fileicons/application_pdf.png) |
PDF
PhysRevB.88.024111.pdf Download (162kB) |
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 |
Archive Staff Only
 |
View Item |
