Elastic properties of the pyrite-type FeOOH-AlOOH system from first
principles calculations
Abstract
The stability, structure, and elastic properties of pyrite-type (FeS2
structured) FeO2H were determined using density functional theory-based
computations with a self-consistent Coulombic self-interaction term
(Ueff). The properties of pyrite-type FeO2H are compared to that of
pyrite-type AlO2H with which it likely forms a solid solution at high
temperature, as well as the respective lower pressure CaCl2-type
polymorphs of both endmembers: e-FeOOH and d-AlOOH. Due to substantial
differences in the CaCl2-type to pyrite-type structural transition
pressures of these endmembers, the stabilities of the (Al,Fe)O2H solid
solution polymorphs are anticipated to be compositionally driven at
lower mantle pressures. As the geophysical properties of (Al,Fe)OOH are
structurally dependant, interpretations regarding the contribution of
pyrite-type FeO2H to seismically observed features must take into
account the importance of this broad phase loop. With this in mind,
Fe-rich pyrite-type (Al,Fe)OOH may coexist with Al-dominant CaCl2-type
d-(Al,Fe)OOH in the deep Earth. Furthermore, pyrite-type
(Al0.5-0.6,Fe0.4-0.5)O2H can reproduce the reduced compressional and
shear velocities characteristic of seismically observed Ultra Low
Velocity Zones (ULVZs) in the Earth’s lowermost mantle while Al-dominant
but Fe-bearing CaCl2-type d-(Al,Fe)OOH may contribute to Large Low Shear
Velocity Provinces (LLSPs).