Abstract
We studied structural and dynamical properties of H 1 absorbed in Mg2SiO4 by ab-initio molecular dynamics. We first calculated the T 5 0 equation of state of pure forsterite as a function of pressure, and we determined the relative stabilities of the olivine, b-spinel, and spinel polymorphs. The results show that the ab-initio model successfully reproduces the known structural properties of the system. In the protonated phases, in agreement with experimental evidence, our computations show that H 1 is absorbed preferentially in the b-spinel phase. The most stable absorption site is located close to the O1 atom, which is coordinated by five Mg 21 cations and not directly bound to Si. In addition to this stable absorption site, the computation reveals other low-energy positions, forming an extended network of hydrogen bonds, that could play an important role in the diffusion of H 1 in b-spinel. We analyze the dependence of structure and dynamics of the pure and protonated phases as a function of temperature and pressure.
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