Thermodynamics, Elasticity and Structures of Crustal and Mantle Silicate Minerals

地壳和地幔硅酸盐矿物的热力学、弹性和结构

• 批准号: 9219530
• 负责人: Mark Bukowinski
• 金额: $ 12万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-05-15 至 1995-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9219530&HistoricalAwards=false
• 关键词: Thermodynamics; Elasticity; Structures; Crustal; Mantle

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.

本文将采用理论和数值方法研究由MgO、CaO、SiO2和A12O3组成的高压矿物相以及由SiO2组成的低压矿物相的结构、稳定性和热性能。离子间/原子间势和力将由第一性原理、赝势计算和电子气体理论推导。该项目的主要目的是探索可能在地幔和地壳中发现的矿物的可能的相关系，并检查它们的弹性特性。特别令人感兴趣的是压力和温度对地震速度的影响之间的相互作用，以及与（mg,Fe）SiO3钙钛矿和CaSiO3钙钛矿和A12O3固溶体产物相关的高温相的检查。另一个主要目标是建立地壳和上地幔中硅酸盐相共价键的参数化哈密顿模型。一个附带的目标是将当前的计算技术发展成一种非专家也能使用的形式。