Della Pia, F;
Alfè, D;
(2022)
B1-B2 phase transition of ferropericlase at planetary interior conditions.
Physical Review B
, 105
(13)
, Article 134109. 10.1103/physrevb.105.134109.
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Abstract
Using ab initio simulations based on density functional theory, we have analyzed the crystal structure and thermodynamic stability of Mg_{x} Fe_{1-x}O ferropericlase, showing how the P-T phase diagram associated with the B1-B2 phase transition of pure MgO is influenced by the presence of iron substitutional alloys. We find that a small concentration of Fe atoms contribute to an increase of the transition pressure at fixed temperature, extending the stability of B1 crystalline structure. Moreover, we find a significant nonhomogeneous distribution of the iron atoms between the two phases at low temperatures, with strong partitioning in the B1 phase, an interesting phenomena that could lead to important dynamic consequences. Finally, we analyze the effect of the iron impurities on the volume thermal expansion.
| Type: | Article |
|---|---|
| Title: | B1-B2 phase transition of ferropericlase at planetary interior conditions |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/physrevb.105.134109 |
| Publisher version: | https://doi.org/10.1103/PhysRevB.105.134109 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher's terms and conditions. |
| UCL classification: | 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 UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10148419 |
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