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2019_EJRNL_PP_Suraj_K__Bajgain_11.pdf
Terbatas Irwan Sofiyan
» ITB

In this study, we use f irst-principles molecular dynamics simulations to explore the behavior of anhydrous aluminosilicate melt with a stoichiometry of NaAlSi2O6 up to pressures of ?30 GPa and temperatures between 2500 and 4000 K. We also examine the effect of water (?4 wt % H2O) on the equation of state and transport properties of the aluminosilicate melt and relate them to atomistic scale changes in the melt structure. Our results show that water reduces the density and bulk modulus of the anhydrous melt. However, the pressure derivative of the bulk modulus of the hydrous melt is larger than that of the anhydrous melt. The pressure dependence of the transport property exhibits an anomalous behavior...