相关论文: Structure and Dynamics of Liquid Iron under Earth'…

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…

We have developed a machine-learning potential that accurately models the behavior of iron under the conditions of Earth's core. By performing numerous nanosecond scale equilibrium molecular dynamics simulations, the viscosities of liquid…

First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur…

We report a molecular dynamics study of transport coefficients and infinite frequency shear mod- ulus of liquid iron at high temperatures and high pressures. We observe a simultaneous rise of both shear viscosity and diffusion coefficient…

We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…

Shear and bulk viscosity of liquid water and Argon are evaluated from first principles in the Density Functional Theory (DFT) framework, by performing Molecular Dynamics simulations in the NVE ensemble and using the Kubo-Greenwood…

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…

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…

Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic…

Dynamic compression of iron to Earth-core conditions is one of the few ways to gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein a new machine-learned ab-initio…

We present a general-purpose machine learning Gaussian approximation potential (GAP) for iron that is applicable to all bulk crystal structures found experimentally under diverse thermodynamic conditions, as well as surfaces and…

Using quantum molecular dynamics simulations, we show that the electrical and optical properties of fluid iron change drastically from compressed to expanded regime. The simulation results reproduce the main trends of the electrical…

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…

We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…

Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al. Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of liquid water up to 1.6 GPa, have reported…

The compression of a low-density copper foam was simulated with a radiation, hydrodynamics code. In one simulation, the foam had a density of $\rho_0 = 1.3407$ g/cm$^3$, 15% the density of copper at standard temperature and pressure, and…

Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…

It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…

We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…