The advancements of additive manufacturing enabled progressive investigations of many
atomic lattice-mimicking structures, plate-and sheet-based cellular materials. While such …

Structural, mechanical and electronic properties of Laves phases Al 2 Zr and Al 2 Hf with
C14-type structure were investigated by performing the first-principle calculations. The …

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 …

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 …

The density-functional theory with the generalized gradient approximation was performed to
investigate the structural properties, phase stability, electronic structure, elastic properties …

The first principles method was used to investigate the elastic, electronic properties and
anisotropy of Manganese Borides (Mn-B) compounds. The convex hull of formation enthalpy …

In present study, the negative chemical pressure effect on SrMoO 3 molybdate system has
been demonstrated with the help of substitution based strategy employing density functional …

ZrFe 2 reacts reversibly with hydrogen under extremely high hydrogen pressure and shows
potential for high-pressure hydrogen compression and storage. Alloying is indispensable to …

We have calculated the mechanical and thermodynamical properties of selected hexagonal
structures by using the optimized lattice parameters (a and c) from two-dimensional (2D) …

Here, we report the properties of a novel carbon-rich nitride C 3 N with 3D monoclinic
symmetry (mC 3 N) from first-principles calculations. The structural, mechanical, elastic …