Equation of State, Structure, and Transport Properties of Iron Hydride
Melts at Planetary Interior Conditions
Abstract
Iron hydrides are a potentially dominant component of the metallic cores
of planets, primarily because of hydrogen’s ubiquity in the universe and
affinity with iron. Using ab initio molecular dynamics, we examine iron
hydrides with 0.1, 0.33, 0.5, and 0.6 mole fraction hydrogen up to 100
GPa between 3000-5000 K to describe how hydrogen content affects the
melt structure, hydrogen speciation, equation of state, atomic
diffusivity, and melt viscosity. We find that the addition of hydrogen
decreases the average Fe-Fe coordination number and lengthens Fe-Fe
bonds, while Fe-H coordination number increases. The pair distribution
function of hydrogen at low pressure indicates the presence of molecular
hydrogen. By tracking chemical speciation, we show that the amount of
molecular hydrogen increases and the number of iron in Hx≥1Fey≥0
clusters decreases as hydrogen concentration increases. We parameterize
a pressure, volume, temperature, and composition equation of state and
show that the molar volume and Grüneisen parameter of the melts decrease
while the compressibility and thermal expansivity increase as a function
of hydrogen concentration. We find that hydrogen acts as a lubricant in
the melts as the iron and hydrogen become more diffusive and the melts
become more inviscid as hydrogen concentration increases. We estimate
2.7 wt% hydrogen in the Martian core and 0.49-1.1 wt% hydrogen in
Earth’s outer core based on comparisons to seismic models, with the
assumption that the cores are pure liquid iron-hydrogen alloy, and we
compare the small exoplanet population with mass-radius curves of iron
hydride planets.