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

9305060国际和平研究所将研究在高压和高温下核心最丰富的成分铁的物理，包括它的亚固相线相关系，它的固体和液体的热弹性，熔体的动力学性质和铁的熔化曲线。用基于密度泛函理论的薛定谔方程的第一性原理解研究了面心立方、六方密排和体心立方晶体结构的性质。他们将构建参数模型哈密顿来表示理论结果，并将该模型用于铁液的状态方程、结构和粘度的分子动力学模拟。该模型哈密顿量也将用于高压团簇的铁熔化模拟。该项目的目的是对堆芯内部的温度分布、固体内核和液体内核的组成以及内核的晶体结构进行预测，并提供坚实的理论依据。***

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. ***