The process of crystallization is often understood in terms of the fundamental microstructural
elements of the crystallite being formed, such as surface orientation or the presence of …

We present a comprehensive and user-friendly framework built upon the pyiron integrated
development environment (IDE), enabling researchers to perform the entire Machine …

The crystal structure of iron, the major component of the Earth's inner core (IC), is unknown
under the IC high pressure (P)(3.3–3.6 Mbar) and temperature (T)(5000–7000 K) …

We present a guide to compute the absolute free energies of classical fluids using
nonequilibrium free-energy techniques within the LAMMPS (Large-scale Atomic/Molecular …

We devise automated workflows for the calculation of Helmholtz and Gibbs free energies
and their temperature and pressure dependence and provide the corresponding …

Melting temperature is a fundamental material property and is defined as the temperature at
which the solid and liquid phases have the same free energy. However, there is no …

High entropy alloys (HEAs) represent highly promising multicomponent crystals that form
concentrated solid solutions (CSSs) and may violate traditional thermodynamic rules of …

The accurate prediction of phase diagrams is of central importance for both the fundamental
understanding of materials as well as for technological applications in material sciences …

We present a comprehensive and user-friendly framework built upon the pyiron integrated
development environment (IDE), enabling researchers to perform the entire Machine …

We propose a cost-effective computational approach for predicting the phase boundary of
oxide solid solutions, ie, melting point, by identifying the point where the free energies of the …