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

首席研究人员将研究应用于硅酸盐材料的计算机模拟的原子间相互作用势。所开发的势将用高压相的弹性性质的分子动力学模拟来测试。它们还将应用于硅酸盐矿物的高压熔融，矿物和熔体的冲击波行为，以及与早期太阳星云吸积有关的硅酸盐和氧化物的蒸发。

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.