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

Bukowinski 9418356密度泛函理论将被用来发展可变形离子对晶体环境响应的自洽从头算模型。将包括球形和非球形变形，以及动态极化率和长程范德华相互作用的影响。作为特例，该模型将包括当前的电子气势理论。将对应用于由SiO_2、MgO、CaO和Al_2O_3组成的地幔矿物的现有模型进行详细的比较研究，以了解上述延伸的发展情况。然后，将使用完全开发的模型来研究同一矿物族的静态和动态性质，并在蒙特卡洛和模拟退火法的帮助下，探索在中压和超高压以及高温下可能形成的矿物结构。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. ****