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

9526927 Bukowinski这个项目将利用密度泛函理论开发一套自洽的从头计算模型，用于可变形离子对晶体环境的响应。这些模型将被用来考察过渡带和由SiO_2、MgO、FeO、CaO和Al_2O_3组成的下地幔矿物，包括钙钛矿、镁硅铁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。将使用蒙特卡洛、分子动力学、模拟退火法等技术来探索中到极高压力和温度下的矿物结构，并估计建立矿物组合模型所需的热参数，这可能解释观测到的地幔地震性质。这将有助于更好地了解下地幔深处放射状不连续的可能来源，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。

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.