Earth's inner core (IC) is less dense than pure iron, indicating the existence of light elements
within it. Silicon, sulfur, carbon, oxygen and hydrogen have been suggested to be the …

Current refrigeration technologies based on compression cycles of greenhouse gases are
environmentally threatening and cannot be scaled down to on-chip dimensions. Solid-state …

Abstract The Atomic Cluster Expansion (ACE) provides a formally complete basis for the
local atomic environment. ACE is not limited to representing energies as a function of atomic …

Na3PS4 is one of the most promising Na+ conductors, relevant for applications that can
leverage its high ionic conductivity, such as solid-state batteries. Currently, two crystalline …

What is the likelihood that a hypothetical material—the combination of a composition and
crystal structure—can be formed? Underpinning the reliability of predictions for local or …

In the context of novel solid electrolytes for solid-state batteries, first-principles calculations
are becoming increasingly more popular due to their ability to reproduce and predict …

The solid Earth's inner core (IC) is a sphere with a radius of about 1300 km in the center of
the Earth. The information about the IC comes mainly from seismic studies. The composition …

The properties and relative stability of different structures of iron at the extreme conditions of
pressure and temperature of relevance for the Earth's core were determined with ab‐initio …

Superionics are fascinating materials displaying both solid-and liquid-like characteristics: as
solids, they respond elastically to shear stress; as liquids, they display fast-ion diffusion at …

The calculation of free energies from first principles enables the prediction of phase stability
of materials with high accuracy; these calculations are complicated in magnetic materials by …