Computer modeling of natural silicate melts: What can we learn from ab initio simulations

摘要: Abstract The structural and dynamical properties of four silicate liquids (silica, rhyolite, a model basalt enstatite) are evaluated by ab initio molecular dynamics simulation using the density functional theory compared with classical simulations simple empirical force field. For given composition, parameters simulated melt vary little between two calculations (ab versus empirical) in satisfactory agreement structure data available literature. In contrast, ionic diffusivities atomic vibration motions found to be more sensitive details interactions. Furthermore, it is pointed out that electronic polarization, as calculation, contributes significantly intensity infrared absorption spectra molten silicates, spectral feature which cannot reproduced nonpolarizable However modes TO4 species some not accurately our shortcomings need improved future.