Hydrogen is considered a clean and efficient energy carrier crucial for shaping the net-zero
future. Large-scale production, transportation, storage, and use of green hydrogen are …

Density functional theory simulations were performed to investigate the structural, electronic,
and electrochemical properties of the two-dimensional α-SiX (X= N, P) monolayers as anode …

Low thermal conductivity is important for thermal barrier coatings, thermoelectrics, and other
applications in industry and materials science. Accurate calculation of their thermal …

H-enhanced slip planarity is generally explained in terms of H-reducing stacking fault
energy in fcc systems. Here, we showed that H-decreasing dislocation line energies can …

The accuracy of orbital-free density functional theory depends on the approximations made
for a Kinetic Energy (KE) functional. Until now, the most accurate KEDFs are based on non …

A multi-scale study was carried out to quantify the effect of interstitial hydrogen concentration
on plasticity in α-Fe. In this work, the influence of hydrogen on the screw dislocation glide …

Transition metal nitrides, especially tantalum nitrides, are pivotal for applications in extreme
environments demanding excellent mechanical properties and thermodynamic stability …

Single Crystal Elastic Constants (SECs) are pivotal for understanding material deformation,
validating interatomic potentials, and enabling crucial material simulations. The entropy …