Effects of Doped Elements (Si, Cr, W and Nb) on the Stability, Mechanical Properties and Electronic Structures of MoAlB Phase by the First-Principles Calculation

First-principles calculations based on density functional theory (DFT) have been performed to explore the effects of Si, Cr, W, and Nb elements on the stability, mechanical properties, and electronic structures of MoAlB ternary boride. The five crystals, with the formulas of Mo4Al4B4, Mo4Al3SiB4, Mo3CrAl4B4, Mo3WAl4B4, and Mo3NbAl4B4, have been respectively established. All the calculated crystals are thermodynamically stable, according to the...