Earth’s inner core represents one of the most extreme pressure–temperature environments on the planet. Its primary constituents, iron–light-element alloys, can form novel phases under such extreme conditions. In this talk, I will present recent first-principles and molecular dynamics simulations of iron alloys at inner-core conditions. We computed Gibbs free energies and phase diagrams of liquid, solid, and superionic solutions under these conditions. These simulations provide new insights into the possible structure and chemical distribution within the inner core. They also establish thermodynamic relationships that can be compared with experimental measurements. The results offer new constraints on the composition and formation of Earth’s core.

地核,高温高压,第一性原理计算,分子动力学模拟,地球深部