Thermodynamics, Elasticity and Structures of Crustal and Mantle Silicate Minerals

介绍了高分子聚合物的结构、稳定性和热性能 压力矿物相组成的MgO，CaO，SiO_2和Al_2O_3， 以及SiO2的低压相，将进行研究， 几种理论和数值方法。 离子/原子 势和力将从第一原理导出 赝势计算和电子气理论。 的 该项目的主要目的是探索可能的阶段 地幔中可能存在的矿物之间的关系 和地壳，并检查其弹性特性。 特别 有趣的是压力和温度效应之间的相互作用 地震速度，以及高温的检查 与（mg，Fe）SiO_3钙钛矿相关的相和固相产物 CaSiO 3钙钛矿和Al 2 O3溶液。 另一个主要目标是 共价键参数化哈密顿模型的发展 地壳和上地幔中硅酸盐相的结合。 一个附带的目标是发展目前的计算 技术转化成一种非专家也能使用的形式。

The structure, stability and thermal properties of high pressure mineral phases composed of MgO, CaO, SiO2 and A12O3, as well as low pressure phases of SiO2, will be investigated with several theoretical and numerical methods. Interionic/atomic potentials and forces will be derived from first principles pseudopotential calculations and electron gas theories. The principal aim of the project is to explore possible phase relationships of minerals that might be found in the earth's mantle and crust, and to examine their elastic properties. Of particular interest is the interplay between pressure and temperature effects on seismic velocities, and the examination of high temperature phases related to (mg,Fe)SiO3 perovskite and products of solid solution with CaSiO3 perovskite and A12O3. Another major goal is the development of parametric Hamiltonian models of covalent bonding in silicate phases present in the crust and upper mantle. A collateral goal is the development of present computational techniques into a form that can be used profitably by nonexperts.