scholarly journals Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth’s core

2002 ◽  
Vol 116 (16) ◽  
pp. 7127-7136 ◽  
Author(s):  
D. Alfè ◽  
M. J. Gillan ◽  
G. D. Price
Keyword(s):  
Ab Initio ◽  
Earth’S Core ◽  
Earth's Core ◽  
Chemical Potentials ◽  
Liquid Solutions

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

scholarly journals Ab Initio Molecular Dynamics Investigation of Molten Fe–Si–O in Earth's Core

2019 ◽  
Vol 46 (12) ◽  
pp. 6397-6405 ◽  
Author(s):  
Dongyang Huang ◽  
James Badro ◽  
John Brodholt ◽  
Yunguo Li
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Earth’S Core ◽  
Earth's Core

The ab initio simulation of the Earth's core

2002 ◽  
Vol 360 (1795) ◽  
pp. 1227-1244 ◽  
Author(s):  
D. Alfè ◽  
M. J. Gillan ◽  
L. Vočadlo ◽  
J. Brodholt ◽  
G. D. Price
Keyword(s):  
Ab Initio ◽  
Earth’S Core ◽  
Ab Initio Simulation ◽  
Earth's Core

Constraints on the composition of the Earth's core from ab initio calculations

Nature ◽  
2000 ◽  
Vol 405 (6783) ◽  
pp. 172-175 ◽  
Author(s):  
D. Alfè ◽  
M. J. Gillan ◽  
G. D. Price
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Earth’S Core ◽  
Earth's Core

scholarly journals Ab initio simulations of iron–nickel alloys at Earth's core conditions

2012 ◽  
Vol 345-348 ◽  
pp. 126-130 ◽  
Author(s):  
Alexander S. Côté ◽  
Lidunka Vocˇadlo ◽  
John P. Brodholt
Keyword(s):  
Ab Initio ◽  
Nickel Alloys ◽  
Earth’S Core ◽  
Earth's Core ◽  
Ab Initio Simulations ◽  
Iron Nickel ◽  
Core Conditions ◽  
Iron Nickel Alloys

The melting curve of iron at the pressures of the Earth's core from ab initio calculations

Nature ◽  
10.1038/46758 ◽  
1999 ◽  
Vol 401 (6752) ◽  
pp. 462-464 ◽  
Author(s):  
D. Alfè ◽  
M. J. Gillan ◽  
G. D. Price
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Melting Curve ◽  
Earth’S Core ◽  
Earth's Core
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