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Stability of iron crystal structures at 0.3–1.5 TPa
- Source :
- Earth and Planetary Science Letters. 409:299-306
- Publication Year :
- 2015
- Publisher :
- Elsevier BV, 2015.
-
Abstract
- Ab initio molecular dynamics simulations carried out for tetragonal and orthorhombic distortions of iron closely follow the results of static-lattice electronic-structure calculations in revealing that the body-centered cubic (bcc) phase of Fe is mechanically unstable at pressures of 0.3–1.5 TPa and temperatures up to 7000 K. Crystal-structural instabilities originate in the static lattice for the bcc configuration, and are consistent with recent results from both static and dynamic high-pressure experiments. Both theory and experiment thus show that the close-packed (hexagonal, hcp and face-centered cubic, fcc) crystal structures of iron are those relevant to the cores of Earth-like planets.
- Subjects :
- Inner core
Electronic structure
Crystal structure
Molecular physics
Ab initio molecular dynamics
Condensed Matter::Materials Science
Crystallography
Tetragonal crystal system
Molecular dynamics
Geophysics
Space and Planetary Science
Geochemistry and Petrology
Lattice (order)
Earth and Planetary Sciences (miscellaneous)
Orthorhombic crystal system
Geology
Subjects
Details
- ISSN :
- 0012821X
- Volume :
- 409
- Database :
- OpenAIRE
- Journal :
- Earth and Planetary Science Letters
- Accession number :
- edsair.doi.dedup.....c05b69b24407f30d2a0841579b02581a