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

本文的目的是通过对CaO-MgO-FeO-Al2O3-SiO2-H2O体系中高压矿物的研究，确定矿物结构、键合、物理性质和稳定性之间的相互关系。几个研究学科，包括晶体化学和晶体学，振动光谱学，单晶合成和固态理论，将应用于这组矿物的良好表征样品。这项研究的一个独特之处在于应用新开发的技术来研究单晶在500千巴（50 GPa）的静水压力下，在一个金刚石砧池中以氢或稀有气体（氦、氖或氩）作为压力传递介质。结构随压力的变化将通过x射线晶体学技术进行研究；高达500kbar压力范围的高压结构将首次进行。基于密度泛函理论的计算方法将用于计算系统中重要末端成员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.