Collaborative Research: Theoretical Investigation of Core Materials from First Principles: Liquid and Solid Phases and Melting of Iron

点击翻译按钮获取中文摘要

9305060 Stixrude The PI's will investigate the physics of the core's most abundant constituent, iron, at high pressures and temperatures, including its sub-solidus phase relations, the thermo-elasticity of its solid and liquid phases, dynamic properties of the melt and the iron melting curve. The properties of face-centered cubic, hexagonal close packed and body centered cubic crystalline structures are investigated with first principles solutions of Schrodinger's Equation based on density functional theory. They will construct parametric model Hamiltonians to represent the theoretical results and use this model in molecular dynamics simulations of the equation of state, structure and viscosity of liquid iron. The model Hamiltonian will also be used in high pressure cluster simulations of iron melting. The aim of the project is to predict and provide a firm theoretical basis for a discussion of the temperature distribution in the core, the composition of the solid inner core and liquid outer core and the crystal structure of the inner core. ***