Ramo, DM;
Stixrude, L;
(2014)
Spin crossover in Fe2SiO4 liquid at high pressure.
Geophysical Research Letters
, 41
(13)
4512 - 4518.
10.1002/2014GL060473.
![[thumbnail of grl51845.pdf]](https://discovery.ucl.ac.uk/style/images/fileicons/application_pdf.png) Preview |
PDF
grl51845.pdf Download (680kB) |
Abstract
We combine spin-polarized density functional theory with first principle molecular dynamics (FPMD) to study the spin crossover in liquid Fe2SiO4, up to 300 GPa and 6000 K. In contrast to the much sharper transition seen in crystals, we find that the high- to low-spin transition occurs over a very broad pressure interval (>200 GPa) due to structural disorder in the liquid. We find excellent agreement with the experimental Hugoniot. We combine our results with previous FPMD calculations to derive the partial molar volumes of the oxide components MgO, FeO, and SiO2. We find that eutectic melts in the MgO-FeO-SiO2 system are denser than coexisting solids in the bottom 600 km of Earth's mantle.
| Type: | Article |
|---|---|
| Title: | Spin crossover in Fe2SiO4 liquid at high pressure |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/2014GL060473 |
| Publisher version: | http://dx.doi.org/10.1002/2014GL060473 |
| Language: | English |
| Additional information: | ©2014 American Geophysical Union |
| UCL classification: | UCL 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/1450506 |
Archive Staff Only
 |
View Item |
