An ab initio computational study of the incorporation and diffusion of noble gases in major mantle minerals
The isotope geochemistry of the noble gases measured in fresh basalts erupted in oceanic and continental settings puts important, although debatable, constraints on the origin and evolution of the source materials and therefore also on the deep Earth evolution.
The main focus has been on the 3He/4He ratio, but improved insights in chemical geodynamics require additional consideration of the behavior of other noble gases.
The solubility, incorporation mechanism and diffusion rate of the noble gases in major mantle minerals like olivine, bridgmanite, post-bridgmanite, ferropericlase and Ca-bridgmanite are fundamentally important to understand the diffusional length scales (especially for the small He-atom) and the possibility of Hadean to present recharging of primordial He into depleted mantle domains (poor in He, U and Th) from either the ambient mantle or the outer core.
Because our experimental technologies are largely inadequate to address these issues, the availability of increasingly larger computational resources makes first principles molecular dynamics a timely research avenue.