MOLECULAR DYNAMICS STUDY OF THE STRUCTURES AND BULK MODULI OF CRYSTALS IN THE SYSTEM CAO-MGO-AL2O3-SIO2
作者： Masanori Matsui
DOI: 10.1007/BF00199500
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摘要: Molecular dynamics (MD) simulations have been used to calculate the structures and bulk moduli of crystals in system CaO-MgO-Al2O3-SiO2 (CMAS) using an interatomic potential model (CMAS94), which is composed pairwise additive Coulomb, van der Waals, repulsive interactions. The studied, total 27, include oxides, Mg meta- ortho-silicates, Al garnets, various Ca or bearing silicates, with coordination number cations ranging 6 12 for Ca, 4 Mg, Al, Si. In spite simplicity CMAS94 diversity structural types treated, MD are quite satisfactory reproducing well observed data, including crystal symmetries, lattice parameters, average individual nearest neighbour Ca-O, Mg-O, Al-O, Si-O distances. addition simulated CMAS compare values.
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