Electronic structures, elastic properties and thermal stabilities of Mg17Al12, Mg2Si and Al2Y
have been determined from first-principle calculations. The calculated heats of formation …

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

First-principles method is performed to systematically investigates structural, phase stability
and mechanical properties for the Laves phases MCo 2 (M= Sc, Ti, Y, Zr, Nb, Hf, Ta) with …

To better clarify and understand the phase stability and elastic properties of stable Zr–Al
binary intermetallic compounds, the structural properties, phase stability, elastic properties …

The hot deformation behavior and microstructural evolution of Pb-Mg-10Al-0.5 B alloy in the
strain rate range of 0.01–10 s− 1 and the temperature range of 493–653 K were investigated …

By adjusting the lattice geometry through pressure engineering, it is possible to further
enhance and customize various properties of materials even at zero pressure. The utilization …

The effects of pressure on the structural, electronic properties and ionic configuration of
MgCu2 Laves phase were investigated by means of the first-principles method based on the …

In this work, we used the first-principles calculations to study structural properties, elastic
constants and moduli, polycrystalline elastic moduli, anisotropic properties and thermal …

One of the major obstacles restricting the wide applications of Mg alloys is their low Young's
modulus at∼ 45 GPa, which is uncompetitive to Al alloy over 60 GPa. To resolve this issue …

In this study, several physical properties of LiScSi compound with MgAgAs phase were
investigated via the plane-wave pseudo-potential technique in density functional theory …