Research on alloy phase diagrams started in the middle of the 19th century and progressed
into the laborious and time-consuming process of constructing phase diagrams through …

Herein, the structural, elastic, electronic, and thermodynamic properties of the newly
synthesized Hf 2 AB (A= S, Se, and Te) have been investigated utilizing the first-principles …

Iron represents the principal constituent of the Earth's core, but its high-pressure melting
diagram remains ambiguous. Here we present a simple analytical approach to predict the …

Understanding how materials melt is crucial for their practical applications and development,
thereby enabling us to predict their behavior in real-world environmental conditions …

We investigate the melting properties of the bcc refractory metals V and W, and the
disordered equiatomic VW alloy from first principles. We show that thermal vibrations have a …

We investigate the role metal vacancies play in the phase stability and properties of Al 1− δ
B 2 using first-principles calculations, alloy theory simulations, phonon calculations, and …

Simulation-size effect in evaluating the melting temperature of material is studied
systematically by combining thermodynamic integration (TI) based on first-principles …

Nested sampling is a promising method for calculating phase diagrams of materials.
However, if accuracy at the level of ab initio calculations is required, the computational cost …

First-principles calculations have increasingly become an essential tool for providing
additional thermodynamic data for assessing thermodynamic databases using the …

We present an approach that enables an efficient and accurate study of dynamically
unstable crystals over the full temperature range. The approach is based on an interatomic …