Na_2O-CaO-MgO-Al_2O_3-SiO_2系結晶及びケイ酸塩融体の構造と物性の計算機シミュレーション

概要

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A transferable interatomic potential model (NCMAS potential), applicable to both crystals and melts in the system Na_2O-CaO-MgO-Al_2O_3-SiO_2(NCMAS). has been developed. In spite of the simplicity of the NCMAS potential, the molecular dynamics (MD) simulation, with this potential, is successfully used to reproduce not only the structures and bulk moduli of a wide structural variety of 29 crystals in the NCMAS system, but also the molar volumes, bulk moduli, and volume thermal expansivities of five silicate liquids with the compositions, enstatite (MgSiO_3), wollastonite (CaSiO_3), diopside (CaMgSi_2O_6), anorthite (CaAl_2Si_2O_8), and albite (NaAlSi_3O_8). The MD simulation is further applied to predicting possible occurrence of the density inversion between diopside crystal and liquid at high temperatures and high pressures, to calculating the equation-of-state parameters of forsterite (Mg_2SiO_4) liquid at high temperatures, and to estimating the melting curve of MgSiO_3 perovskite at lower mantle pressures.
特定非営利活動法人日本火山学会の論文
1997-04-25