Theoretical Modeling of Silicate Liquids and Solids at High Pressure and Temperature

PI将模拟结构和热力学 硅酸盐液体和固体的性质。 液体模拟 将包括蒙特卡罗和积分方程方法， 从分子轨道计算推导共价势 以及光谱和热力学数据。 属性以 研究包括玻璃和液体之间的关系 压缩石英玻璃结构、拉曼和红外光谱， 硅酸盐液体的状态方程和压力的影响 引起的协调性变化的压缩性。 结晶 选定的氧化物和硅酸盐的相将被建模， 包含许多体效应的哈密顿量。 参数多 身体潜力将与数字结合开发 基于现有电子气模型的扩展模型。 的 势将用于计算弹性常数， 作为压力和温度的函数的相稳定性。 的 参数模型也将用于研究 热性能和其它更容易获得的性能， 例如可压缩性。

The PI will model the structural and thermodynamic properties of silicate liquids and solids. Liquid simulations will include Monte Carlo and integral equation approaches, with covalent potentials deduced from molecular orbital calculations and spectroscopic as well as thermodynamic data. Properties to be studies include the relationship between glass and liquid structure, Raman and IR spectra of compressed silica glass, equation of state of silicate liquids, and the effect of pressure induced coordination changes on the compressibility. Crystalline phases of selected oxides and silicates will be modelled with Hamiltonians that include many body effects. Parametric many body potentials will be developed in conjunction with numerical models based on extensions of existing electron gas models. The potentials will be used to calculate the elastic constants and phase stability as functions of pressure and temperature. The parametric models will also be used to study relationships among thermal properties and other more easily accessible properties, such as compressibility.