U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability
under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in …

The thermodynamic stability and mechanical properties of Mo–B and W–B binary
compounds are investigated by first principles calculations and compared with other …

Polycrystalline bulk Cu1. 8S materials were fabricated using mechanical alloying (MA) and
spark plasma sintering (SPS). The microstructure and thermoelectric transport properties …

Intermetallic compounds were applied widely in the fields of automotive and aerospace
because of its excellent shape memory effect. In this work, the structural, mechanical, and …

First-principle investigations are presented based on density functional approach to
calculate the elastic properties, stress-strain relations, phonon dispersion relations …

By ab initio molecular dynamics (AIMD) simulations and density-functional theory (DFT)
calculations, we studied the kinetics and energetics of oxygen absorption on clean and Mo …

A strong anisotropy of interatomic interaction in pure uranium makes possible a variety of
feasible structure transformations in this metal. With classical atomistic simulation we …

The present work proposed a characteristic-parameter-embedded machine learning (ML)
model to predict and design body-centered-cubic (BCC) γ-U alloys with high corrosion …

The structural, electronic, and mechanical properties of FeH binary compound under 0–300
GPa were investigated by first-principles calculation. It is proved that the FeH is stable under …

The mechanical, thermodynamic, and electronic characters of TiFe intermetallic compounds
were examined on basis of density functional theory. The stability of TiFe at 0–100 GPa was …