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Iron at high pressure: Linearized-augmented-plane-wave computations in the generalized-gradient approximation
Abstract
General potential linearized-augmented-plane-wave computations using the generalized-gradient approximation (GGA) of Perdew and Wang (PW-II) show excellent agreement with the measured equations of state of bcc and hcp phases to over 300 GPa, the bcc to hcp phase transition pressure, and the bcc magnetic moment. The results are a significant improvement over the local-spin-density approximation and the earlier PW-I GGA functional. The bcc phase is mechanically unstable at high pressure with respect to a tetragonal strain, and is thus unlikely to exist in the earth's inner core.
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Citations
Cited by
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Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
More accurate generalized gradient approximation for solids
Wu, Z., & Cohen, R. E. (2006) · Physical Review B · doi:10.1103/physrevb.73.235116 · Cited by 2,383
Self-citationTorrent, M., Jollet, F., Bottin, F., Zérah, G., & Gonze, X. (2008) · Computational Materials Science · doi:10.1016/j.commatsci.2007.07.020 · Cited by 606
The melting curve of iron at the pressures of the Earth's core from ab initio calculations
Alfè, D., Gillan, M. J., & Price, G. D. (1999) · Nature · doi:10.1038/46758 · Cited by 303
Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions
Alfè, D., Price, G. D., & Gillan, M. J. (2001) · Physical Review B · doi:10.1103/physrevb.64.045123 · Cited by 298
Metadata
- Authors
- Stixrude, L., Cohen, R. E., & Singh, D. J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-09-01
- Volume
- 50
- Issue
- 9
- Pages
- 6442-6445
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1996479714
- Cited by
- 239
- References
- 0
- FWCI
- 8.74
- Type
- journal article
- Language
- en
- Open access
- closed
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- Stixrude, L., Cohen, R. E., & Singh, D. J. (1994). Iron at high pressure: Linearized-augmented-plane-wave computations in the generalized-gradient approximation. Physical Review B. https://doi.org/10.1103/physrevb.50.6442
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