Ab Initio Electron-Gas Models with Polarizable Ions: Application to Complex Minerals in the Transition Zone and Lower Mantle

具有可极化离子的从头算电子-气体模型：在过渡带和下地幔复杂矿物中的应用

• 批准号: 9526927
• 负责人: Mark Bukowinski
• 金额: $ 17.98万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-01-01 至 1999-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9526927&HistoricalAwards=false
• 关键词: Ab; Initio; Electron; Gas; Models

9526927 Bukowinski This project will develop a self consistent set of ab initio models for the response of deformable ions to crystal environments using density functional theory. The models will be used to examine the static and dynamic properties of transition zone and lmwer mantle minerals composed of SiO2, MgO, FeO, CaO and Al2O3, including perovskites, MgSiO3 Majorite, and other garnets and phases containing tetrahedral coordination polyhedra. Monte Carlo, molecular dynamics, simulated annealing techniques will be used to explore mineral structures at intermediate to very high pressures and temperatures, and to estimate thermal parameters needed to model mineral assemblages that may account for the observed seismic properties of the mantle. This will lead to a better understanding of possible sources of radial discontinuities deep in the lower mantle, and of thermal, structural and chemical effects on seismic velocities and the geochemical evolution of the earth.

9526927 Bukowinski本项目将开发一套自洽的从头计算模型，用于变形离子对晶体环境的响应，使用密度泛函理论。 该模型将用于研究过渡带和由SiO_2、MgO、FeO、CaO和Al_2O_3组成的地幔矿物，包括钙钛矿、MgSiO_3镁铝榴石和其他石榴石和含有四面体配位多面体的相的静态和动态性质。将使用蒙特卡罗、分子动力学、模拟退火技术来探索中高压和高温下的矿物结构，并估计模拟矿物组合所需的热参数，这些矿物组合可解释所观察到的地幔地震特性。 这将导致更好地了解下地幔深处径向不连续的可能来源，以及对地震速度和地球地球化学演化的热，结构和化学影响。