A general purpose machine-learning interatomic potential (MLIP) for the Cu-Zr system is
presented based on the atomic cluster expansion formalism [R. Drautz, Phys. Rev. B 99 …

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

The normal boiling point (NBP) is a fundamental property of liquids and marks the
intersection of the Gibbs energies of the liquid and the gas-phase at ambient pressure. This …

The melting properties of W at high pressure regime are investigated theoretically by the
statistical moment method. The two basic single-phase approaches we use are the …

Comparison of free energies between different phases and different compositions underlies
the prediction of alloy phase diagrams. To allow direct comparison, consistent reference …

For the potential new permanent magnet materials, SmFe 12-based compounds, Ti plays an
important role in stabilizing the SmFe 12-based structures. Thermodynamic properties of the …

The α intermetallic phase can be found in almost all aluminum alloys used in engineering,
primarily because of the presence of unwanted but unavoidable impurities from primary …

While several studies confirmed that machine-learned potentials (MLPs) can provide
accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently …

Although the Helmholtz free energy can be accurately calculated using the thermodynamic
integration (TI) method based on first-principles molecular dynamics (FPMD) simulations …

Density functional theory (DFT) is one of the most widely used ab initio methods for studying
material systems with the sole aid of computer simulations. While a DFT analysis of …