Effects of alkaline earth metal atoms doping in boron hydrides at high pressure are investigated by first-principles calculations. The calculated results showed that with Mg, Ca, Ba, and Sr B8H16 50 GPa is thermodynamically favorable dynamically stable. changes the from a semiconductor to substantial electronic density-of-state around Fermi level. superconductivity doped studied based on electr...

The effects of rare earth addition and hot extrusion process on the grain refinement of magnesium alloy were studied. The as-cast Mg-6Al-1Zn (AZ61) alloy had the average grain size of ~ 64 µm and its microstructure consisted of α-Mg and Mg17Al12 phase. By partial substitution of Al with Gd to reach Mg-4.8Gd-1.2Al-1Zn alloy, it was observed that the Mg17Al12 phase disappeared and two new interme...

The structural and electronic properties of C24-2nBn Nn and M@ C24-2nBn Nn (M= alkaline and earth alkaline metals; n=3 and 6) molecules are studied using the Density Functional Theory (DFT). It was found that the most interaction is in M@ C24-2nBn Nn complexes (M=Be, Mg; n=3 and 6). The negative nucleus-independent chemical shifts confirm that C24-2nBn Nn (n=3 and 6) cages exhibit aromatic char...

The alkaline earth diazenides M(AE)N(2) with M(AE) = Ca, Sr and Ba were synthesized by a novel synthetic approach, namely, a controlled decomposition of the corresponding azides in a multianvil press at high-pressure/high-temperature conditions. The crystal structure of hitherto unknown calcium diazenide (space group I4/mmm (no. 139), a = 3.5747(6) Å, c = 5.9844(9) Å, Z = 2, wR(p) = 0.078) was ...