Abstract
In this study, we use first-principles molecular dynamics (FPMD) simulations to explore the structure, thermodynamics, and transport properties of alkali bearing aluminosliciate melt (NaAlSi2O6) with approximately 4 wt.% H2O. We explored physical properties of the hydrous jadeite melt at temperatures and pressures relevant for the Earth's mantle, i.e., 2500-4000 K and up to 50 GPa. Our results indicate that the fundamental structural units of jadeite, i.e., one dimensional (1-D) chain with a repeat of [Si2O6]4- is well preserved in anhydrous jadeite melt at low pressures. However, the 1-D chains are nonlinear and the silicate tetrahedral units are very distorted. We also note that in the hydrous jadeite melt, the dominant hydrogen bearing species are hydroxyl (OH) and water molecules (H2O). We do not find any evidence of OH attached to the bridging oxygen atoms. However, we do find OH groups attached to the non-bridging oxygen atoms at the terminal sites of the tetrahedral units associated with the distorted 1-D chains. It is possible that these terminal OH groups were former bridging oxygen atoms. Pressure-volume-temperature results of hydrous jadeite melt could be adequately described with a finite-strain equation of state with rho 0, K0, and K'0 being approximately 2.0 g/cm3, 13.0 GPa, and approximately 4.0, respectively. Our FPMD results also indicate that the diffusivity of alkali (Na) ions is comparable to the hydrogen atoms at lower pressures ( approximately 90 X10-10 m2/s at 6 GPa and 2500 K). The self diffusion of aluminum (6.5 X10-10 m2/s) and silicon (4.5 X10-10 m2/s) ions are significantly lower compared to the alkali ions and proton at the similar P-T condition. At higher pressures i.e., P> 20 GPa, the diffusivity of Na reduces significantly. At P> 20 GPa, the proton diffusivity remains higher than the other cation species. Therefore, a small fraction of hydrous melt at mantle transition zone conditions may explain the observed elevated electrical conductivity in specific regions such as in Japan and in northeastern China [1]. Acknowledgment: This work is supported by US NSF award EAR 1639552. Reference: [1] Kelbert et al., 2009, Global electromagnetic induction constraints on transition-zone water content variations, Nature, 460, 103-107.