The first principles calculations based on density functional theory (DFT) were adopted to
investigate the stability, elastic constants, hardness, Debye temperature and mechanical …

The structural, mechanical and electronic properties of (TaNbHfTiZr) C high entropy carbide
are studied by using density functional theory in conjunction with special quasi-random …

First-principles computation methods play an important role in developing and designing
new magnesium alloys. In this article, we present an overview of the first-principles modeling …

To better clarify and understand the anisotropic elastic properties of Ca–Pb intermetallic
compounds, the structural and elastic properties of the Ca–Pb compounds (Ca 3 Pb, Ca 2 …

Structural, elastic, and thermal properties of the hexagonal TM 5 Al 3 C (TM= Zr, Hf, and Ta)
carbides were investigated using first-principles calculations based on density functional …

Hydrogen can be utilized as an energy source; therefore, hydrogen storage has received the
most appealing examination interest in recent years. The investigations of hydrogen storage …

In this study, the first-principles (DFT) is used to explore the structural properties, elastic
anisotropies, and thermal properties of hexagonal TMSi 2 (TM= Cr, Mo, W) silicides. The …

The phase stability, elastic properties, fracture toughness, electronic structure and thermal
conductivity of Ni-doped η'-Cu 6 Sn 5 have been obtained using first-principles calculations …

To better clarify and understand the applications of the transition-metal monoborides, first
principles calculations were performed to investigate the structural properties, phase …

The electronic structures, mechanical and thermodynamic properties of alkaline-earth
hexaborides MB 6 (M= Ca, Sr or Ba) are calculated from first principles using density …