Mineral Energetics: Relationships Among Structure Bonding and Physical Properties of Mantle Minerals

这项工作的目标是确定相互关系 矿物结构、键合、物理性质和 通过研究高压矿物质的稳定性， CaO-MgO-FeO-Al_2O_3-SiO_2-H_2O系统。 几个研究学科， 包括晶体化学和晶体学， 光谱学、单晶合成和固态理论， 将应用于这组样本的良好表征， 矿物 这项研究的一个独特之处是， 应用新开发的技术研究单 晶体在500千巴（50 GPa）的流体静压下， 金刚石压砧单元，具有氢或稀有气体（氦、氖或 氩气）作为传压介质。 结构变异 将通过X射线晶体学 技术.压力达500 kbar的高压结构 范围将首次执行。 计算方法 基于密度泛函理论将被用来计算 结构、晶格动力学、状态方程和热力学 重要端元氧化物和硅酸盐矿物的作用 系统中

The objective of this work is to identify interrelations among mineral structure, bonding, physical properties and stability through the study of high-pressure minerals in the system CaO-MgO-FeO-Al2O3-SiO2-H2O. Several research disciplines, including crystal chemistry and crystallography, vibrational spectroscopy, single-crystal synthesis and solid-state theory, will be applied to well-characterized samples from this group of minerals. A unique feature of this research will be the application of newly-developed techniques for studying single- crystals to hydrostatic pressures of 500 kbar (50 GPa) in a diamond-anvil cell with hydrogen or rare gases (helium, neon or argon) as pressure-transmitting medium. Structural variations with pressure will be studied by x-ray crystallographic techniques; high-pressure structures up to the 500 kbar pressure range will be performed for the first time. Computational methods based on density functional theory will be used to calculate structure, lattice dynamics, equations of state, and thermodynamic functions for the important end member oxide and silicate minerals in the system.