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Stability of B2‐type FeS at Earth's inner core pressures
Author(s) -
Gavryushkin Pavel N.,
Popov Zakhar I.,
Litasov Konstantin D.,
Belonoshko Anatoly B.,
Gavryushkin Alex
Publication year - 2016
Publication title -
geophysical research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.007
H-Index - 273
eISSN - 1944-8007
pISSN - 0094-8276
DOI - 10.1002/2016gl069374
Subject(s) - inner core , sulfur , phase (matter) , materials science , earth (classical element) , core (optical fiber) , hexagonal crystal system , crystallography , density functional theory , structural stability , symmetry (geometry) , chemical physics , chemistry , physics , computational chemistry , metallurgy , composite material , geometry , mathematical physics , organic chemistry , structural engineering , mathematics , engineering
Using density functional theory, we investigated how substituting sulfur atoms for iron atoms affects the structure and energy of the body centered cubic and hexagonal close‐packed iron phases at 350 GPa and at 0 K. We conclude that formation of random (Fe,S) solid solutions is energetically favorable in all intermediate compositions, although the random low‐symmetry substitutions cause structural distortion. The (Fe,S) solid solution is nearly as favorable as the mechanical mixture of Fe‐hcp and FeS‐B2. This finding, in combination with dynamical stability, defines the B2 structure as a strong candidate for the sulfur‐bearing phase of the Earth's inner core.