Ab-Initio Calculation of Interatomic Potentials for Mantle Silicates and Oxides

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The principal investigators will study interatomic potentials as applied to the computer modelling of silicate materials. The potentials that are developed will be tested with molecular dynamics simulations of the elastic properties of high-pressure phases. They also will be applied to the high-pressure melting of silicate minerals, the shock wave behavior of minerals and melts, and the evaporation of silicates and oxides in relation to the accretion of early solar nebula.