Elastic properties of the pyrite-type FeOOH\textendash
AlOOH system from first principles calculations
Abstract
The stability, structure, and elastic properties of pyrite-type
(FeS\textsubscript{2} structured)
FeO\textsubscript{2}H were determined using density
functional theory based computations with a self-consistent Coulombic
self-interaction term
(\textit{U\textsubscript{eff}}). The
properties of pyrite-type FeO\textsubscript{2}H are
compared to that of pyrite-type AlO\textsubscript{2}H
with which it likely forms a solid solution at high temperature, as well
as the respective lower pressure
CaCl\textsubscript{2}-type polymorphs of both
endmembers: $\epsilon$-FeOOH and
$\delta$-AlOOH. Due to substantial differences in the
CaCl\textsubscript{2}-type$\rightarrow$pyrite-type
structural transition pressures of these endmembers, the stabilities of
the (Al,Fe)O\textsubscript{2}H 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
FeO\textsubscript{2}H 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 CaCl\textsubscript{2}-type
$\delta$-(Al,Fe)OOH in the deep Earth. Furthermore,
pyrite-type
(Al\textsubscript{0.5-0.6},Fe\textsubscript{0.5-0.4})O\textsubscript{2}H
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
CaCl\textsubscript{2}-type
$\delta$-(Al,Fe)OOH may contribute to Large Low Shear
Velocity Provinces (LLSPs).