Understanding noble gas incorporation in mantle minerals: an atomistic study
Abstract Ab initio calculations in forsterite (Mg $$_2$$ 2 SiO $$_4$$ 4 ) are used to gain insight into the formation of point defects and incorporation of noble gases.We calculate the enthalpies of incorporation both at pre-existing vacancies in symmetrically non-equivalent sites, and at interstitial positions.At high pressure, most structural cha