Self-consistent electron-gas models: Application to the statics and dynamics of mantle minerals and other materials

Bukowinski 9418356密度泛函理论将用于发展自洽从头计算模型的变形离子的晶体环境的响应。 将包括球形和非球形变形，以及动态极化率和长程货车德瓦尔斯相互作用的影响。 该模型将包括，作为特殊情况下，目前的电子-气体势理论。 现有的模型，适用于地幔矿物组成的SiO2，MgO，CaO和Al 2 O3的详细比较研究，将进行通知上述扩展的发展。 然后，充分开发的模型将用于检查同一系列矿物的静态和动态特性，并在蒙特卡洛和模拟退火技术的帮助下探索可能在中压和极高压以及高温下形成的矿物结构。 这项工作将有助于更好地了解下地幔深处径向不连续的可能来源，以及对地震速度的热、结构和化学影响。 ****

Bukowinski 9418356 Density functional theory will be used to develop self consisten ab initio models of the response of deformable ions to crystal environments. Spherical and non-spherical deformations will be included, as well as the effects of dynamic polarizability and long-ranged van der Waals interactions. The model will include, as qpecial cases, current electron-gas potential theories. A detailed comparative study of existing models, as applied to mantle minerals composed of SiO2, MgO, CaO, and Al2O3, will be carried out to inform the development of the above extensions. The fully developed models will then be used to examine the static and dynamic properties of the same family of minerals, and to explore, with the help of Monte Carlo and simulated annealing techniques, mineral structures that may form at intermediate and very high pressures, and high temperatures. The work 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. ****