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The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…

The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable…

There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…

We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core…

It has long been assumed the Earth's solid inner core started to grow when molten iron cooled to its melting point. However, the nucleation mechanism, which is a necessary step of crystallization, has not been well understood. Recent…

Metastable phases can lead to multistep nucleation processes, influencing the liquid-to-solid transition in various systems. In this study, we investigate the homogeneous nucleation of iron's crystalline phases under Earth's inner core…

We present ab initio calculations of the high-temperature axial c/a ratio of hexagonal-close-packed (hcp) iron at Earth's core pressures, in order to help interpret the observed seismic anisotropy of the inner core. The calculations are…

Earth's inner core exhibits an unusually high Poisson's ratio and noticeable elastic anisotropy. The mechanisms responsible for these features are critical for understanding the evolution of the Earth but remain unclear. This study…

The Earth's core consists of a solid ball with a radius of 1221 Km, surrounded by a liquid shell which extends up to 3480 Km from the centre of the planet, roughly half way towards the surface (the mean radius of the Earth is 6373 km). The…

The phase diagram and sound velocities of the Fe-Si binary alloy, crucial for understanding the Earth's core, are determined at inner core boundary pressure with \textit{ab-initio} accuracy through deep-learning-aided hybrid Monte Carlo…

Understanding the structure and dynamics of Earth's inner core is essential for constraining its composition, thermal evolution, and seismic properties. Silicon is a probable major component of Earth's core. Using first-principles molecular…

Earth's inner core consists of mainly iron with a bit of light elements. Understanding of its structure and related physical properties has been elusive for both experiment and theory due to its required extremely high pressure and…

We report the formations of fcc and distorted hcp iron-helium compounds with x in FeHex up to 0.13 and 0.48, respectively, based on experiments at 5-54 GPa and ~1000-2820 K. Upon releasing pressure under room temperature, these fcc and…

We assess the capability of recently developed foundational atomistic models (FAMs) to simulate iron alloys under the extreme pressures and temperatures of Earth's core. Static equations of state of hexagonal close-packed (hcp) and…

The Earth's inner core plays a vital role in the dynamics of our planet and is itself strongly exposed to dynamic processes as evidenced by a complex pattern of elastic structure. To gain deeper insight into the nature of these processes we…

The energy differences between the face-centered cubic (FCC) and hexagonal closed packed (HCP) structures of the argon (Ar) crystal are studied using the first-principles electronic-structure approach at the level of random phase…

We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation…

The Fe-O system is fundamental to understanding the composition and properties of the Earth's core. Recent studies have suggested the possible existence of stable, iron-rich FenO compounds at around 215 GPa. Here, we performed…

The solid inner core of the Earth is predominantly composed of iron alloyed with several percent Ni and some lighter elements, Si, S, O, H, and C being the prime candidates. There have been a growing number of papers investigating C and H…

Using the LCLS facility at the SLAC National Accelerator Laboratory, we have observed X-ray scattering from iron compressed with laser driven shocks to Earth-core like pressures above 400GPa. The data shows shots where melting is incomplete…