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

本工作的目的是通过对CaO-MgO-FeO-Al_2O_3-SiO_2-H_2O系高压矿物的研究，找出矿物结构、成键、物性和稳定性之间的相互关系。包括晶体化学和结晶学、振动光谱学、单晶合成和固态理论在内的几个研究学科将应用于这类矿物中表征良好的样品。这项研究的一个独特之处将是应用新开发的技术，在以氢或稀有气体(氦、霓气或氩)作为传压介质的钻石顶压室中，研究单晶在500千巴(50 Gpa)的静水压力下的压力。将用X射线结晶学技术研究结构随压力的变化；将首次进行高达500kbar压力范围的高压结构。基于密度泛函理论的计算方法将用于计算体系中重要的端元氧化物和硅酸盐矿物的结构、晶格动力学、状态方程和热力学函数。

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.