Published November 11, 2009 | Version v1
Journal article

Stable phases of iron at terapascal pressures

  • 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/10.1088/0953-8984/21/45/452205

Additional 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