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

PI将模拟硅酸盐液体和固体的结构和热力学性质。液体模拟将包括蒙特卡罗方法和积分方程式方法，共价势由分子轨道计算和光谱以及热力学数据推导出来。需要研究的性质包括玻璃与液体结构的关系，压缩石英玻璃的拉曼光谱和红外光谱，硅酸盐液体的状态方程，以及压力引起的配位变化对可压缩性的影响。选定的氧化物和硅酸盐的晶相将用包含许多身体效应的哈密顿量来模拟。参数多体势将与基于现有电子气模型扩展的数值模型一起开发。这些势将被用来计算作为压力和温度的函数的弹性常数和相稳定性。参数模型还将用于研究热特性和其他更容易获取的特性之间的关系，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.