Published November 11, 2009
| Version v1
Journal article
Stable phases of iron at terapascal pressures
Creators
- 1. Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom)
- 2. Theory of Condensed Matter Group, Cavendish Laboratory, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom)
Description
We have used density-functional-theory methods to study phases of iron at terapascal (TPa) pressures. Hexagonal-close-packed (hcp) iron is stable from below 0.1 TPa to multi-TPa pressures, where we find a window of 7-21 TPa in which the face-centred-cubic (fcc) phase is slightly more stable. At 34 TPa we find a transition to a body-centred-tetragonal (bct) phase, which is a small distortion of the body-centred-cubic (bcc) structure. The bcc phase also becomes more stable than the hcp above 35 TPa. The bct and bcc phases become considerably more stable than hcp and fcc at even higher pressures, and we expect this result to hold at high temperatures. (fast track communication)
Availability note (English)
Available from http://dx.doi.org/10.1088/0953-8984/21/45/452205Additional details
Identifiers
- DOI
- 10.1088/0953-8984/21/45/452205;
- PII
- S0953-8984(09)27529-1;
Publishing Information
- Journal Title
- Journal of Physics. Condensed Matter
- Journal Volume
- 21
- Journal Issue
- 45
- Journal Page Range
- [4 p.]
- ISSN
- 0953-8984
- CODEN
- JCOMEL
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 41110874
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- BCC LATTICES; DENSITY FUNCTIONAL METHOD; FCC LATTICES; HCP LATTICES; IRON; TEMPERATURE RANGE 0400-1000 K; TETRAGONAL LATTICES
- Descriptors DEC
- CALCULATION METHODS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; CUBIC LATTICES; ELEMENTS; HEXAGONAL LATTICES; METALS; TEMPERATURE RANGE; TRANSITION ELEMENTS; VARIATIONAL METHODS