DOI: 10.1016/s0031-9201(99)00092-8. Ab initio free energy calculations on the polymorphs of iron at core conditions

Ab initio free energy calculations on the polymorphs of iron at core conditions

10.1016/s0031-9201(99)00092-8

Crossref journal-article

Elsevier BV

Physics of the Earth and Planetary Interiors (78)

Bibliography

VoÄadlo, L., Brodholt, J., AlfÃ¨, D., Gillan, M. J., & Price, G. D. (2000). Ab initio free energy calculations on the polymorphs of iron at core conditions. Physics of the Earth and Planetary Interiors, 117(1â4), 123â137.

Authors 5

Lidunka Vočadlo (first)
John Brodholt (additional)
Dario Alfè (additional)
Michael J. Gillan (additional)
Geoffrey D. Price (additional)

References 32 Referenced 80

Anderson, O.L., 1995. Equations of State of Solids for Geophysics and Ceramic Science. Oxford Monographs on Geology and Geophysics, 31. Oxford Univ. Press, Oxford. (10.1093/oso/9780195056068.001.0001)
10.1029/97JB01641 / J. Geophys. Res. / Experimental melting curve of iron revisited by Anderson (1997)
10.1126/science.278.5339.831 / Science / The orthorhombic structure of iron: an in situ study at high temperature and high pressure by Andrault (1997)
10.1029/JB095iB13p21709 / J. Geophys. Res. / Stability of the body-centred cubic phase of iron — a thermodynamic analysis by Bassett (1990)
10.1038/363534a0 / Nature / Temperature in the Earth's core from the melting point measurements of iron at high static pressures by Boehler (1993)
Born, M., Huang, K., 1954. Dynamical Theory of Crystal Lattices. Oxford Univ. Press, Oxford, UK.
10.1029/JB091iB07p07485 / J. Geophys. Res. / Phase transitions, Grüneisen parameter and elasticity for shocked iron between 77 GPa and 400 GPa by Brown (1986)
10.1103/PhysRevB.57.8223 / Phys. Rev. B / First order phase transitions by first principles free energy calculations: the melting of Al by de Wijs (1998)
10.1038/33905 / Nature / The viscosity of liquid iron at the physical conditions of the Earth's core by de Wijs (1998)
10.1029/93GL00479 / Geophys. Res. Lett. / Thermal expansion of mantle and core materials at very high pressures by Duffy (1993)
10.1021/j100148a038 / J. Phys. Chem. / Empirical many-body potential energy functions for iron by Gao (1993)
10.1103/PhysRevB.54.11169 / Phys. Rev. B / Efficient iterative schemes for ab initio total energy calculations using planewave basis set by Kresse (1996)
10.1088/0953-8984/6/40/015 / J. Phys.: Condens. Matter / Normconserving and ultrasoft pseudopotentials for first row elements and transition metals by Kresse (1994)
10.1029/JB095iB13p21737 / J. Geophys. Res. / Static compressions of iron to 300 GPa and Fe0.8Ni0.2 alloy to 260 GPa — implications for the composition of the core by Mao (1990)
Matsui, M., Molecular dynamics study of iron at Earth's inner core conditions. AIP Conference Proceedings, American Institute of Physics, 1993, pp. 887–891. (10.1063/1.46176)
10.1016/S0031-9201(97)00020-4 / Phys. Earth Planet. Inter. / The case for a body-centred cubic phase (α′) for iron at inner core conditions by Matsui (1997)
10.1029/94GL01370 / Geophys. Res. Lett. / Comparison between the lattice dynamics and molecular dynamics methods: calculation results for MgSiO3 perovskite by Matsui (1994)
10.1209/epl/i1996-00324-1 / Europhys. Lett. / Bcc and hcp phase competition in Fe by Moroni (1996)
10.1103/PhysRevB.56.15629 / Phys. Rev. B / Pseudopotentials applied to magnetic Fe, Co and Ni: from atoms to solids by Moroni (1997)
Nguyen, J.H., Holmes, N.C., 1998. Iron sound velocities in shock wave experiments up to 400 GPa. AGU Abstracts, 79, T21D-06.
10.1103/PhysRevB.46.6671 / Phys. Rev. B / Atoms, molecules, solids and surfaces — applications of the generalised gradient approximation for exchange and correlation by Perdew (1992)
Poirier, J.P., 1991. Introduction to the Physics of the Earth's Interior. Cambridge Univ. Press.
10.1029/96GL02258 / Geophys. Res. Lett. / X-ray evidence for the new phase of β-iron at high temperature and high pressure by Saxena (1996)
10.1029/97GL03776 / Geophys. Res. Lett. / Melting and crystal structure of iron at high pressures and temperatures by Shen (1998)
10.1103/PhysRevB.53.14063 / Phys. Rev. B / First principles theory of iron up to Earth core pressures: structural, vibrational and elastic properties by Södelind (1996)
10.1029/94GL02742 / Geophys. Res. Lett. / Constraints on the crystalline structure of the inner core: mechanical instability of BCC iron at high pressure by Stixrude (1995)
10.1103/PhysRevB.50.6442 / Phys. Rev. B / Iron at high pressure: linearised augmented planewave computations in the generalised gradient approximation by Stixrude (1994)
10.1029/97JB02125 / J. Geophys. Res. / Composition and temperature of the Earth's inner core by Stixrude (1997)
Stixrude, L., Wasserman, E., Cohen, R.E., 1998. First principles investigations of solid iron at high pressure and implications for the Earth's inner core. In: Manghnani, M.H., Yagi, T. (Eds.), Properties of the Earth and Planetary Materials at High Pressures and Temperature. AGU, pp. 159–171. (10.1029/GM101p0159)
10.1103/PhysRevB.41.7892 / Phys. Rev. B / Soft self-consistent pseudopotentials in a generalised eigenvalue formalism by Vanderbilt (1990)
10.1039/a701628j / Faraday Discuss. / First principles calculations on crystalline and liquid iron at Earth's core conditions by Vočadlo (1997)
10.1103/PhysRevB.53.8296 / Phys. Rev. B. / Thermal properties of iron at high pressures and temperatures by Wasserman (1996)

Dates

Type	When
Created	23 years, 1 month ago (July 25, 2002, 12:16 p.m.)
Deposited	1 year, 7 months ago (Dec. 31, 2023, 1:32 p.m.)
Indexed	3 weeks, 6 days ago (Aug. 2, 2025, 12:06 a.m.)
Issued	25 years, 7 months ago (Jan. 1, 2000)
Published	25 years, 7 months ago (Jan. 1, 2000)
Published Print	25 years, 7 months ago (Jan. 1, 2000)

Funders 0

None

BibTeX

@article{Vo_adlo_2000, title={Ab initio free energy calculations on the polymorphs of iron at core conditions}, volume={117}, ISSN={0031-9201}, url={http://dx.doi.org/10.1016/s0031-9201(99)00092-8}, DOI={10.1016/s0031-9201(99)00092-8}, number={1–4}, journal={Physics of the Earth and Planetary Interiors}, publisher={Elsevier BV}, author={Vočadlo, Lidunka and Brodholt, John and Alfè, Dario and Gillan, Michael J. and Price, Geoffrey D.}, year={2000}, month=jan, pages={123–137} }

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