Abstract
Ru-Al compounds are promising high-temperature materials due to the excellent mechanical, physical and chemical properties. However, the effect of Ru concentration on structure, mechanical and thermodynamic properties of Ru-Al compounds is unknown. By means of the first-principles approach, in this paper, we investigate the structure, elastic properties, electronic structure and Debye temperature of Ru-Al compounds as a function of Ru concentration. The convex hull indicates that RuAl2 is more thermodynamically stable than that of other structures. Two new phases: Ru2Al5 (space group: P63/mmc, No. 194) and Ru3Al (space group: Fm-3m, No. 225) are predicted. However, RuAl6 with orthorhombic structure is a dynamically unstable at the ground state. We further find that the bulk modulus of Ru-Al compounds depends on the Ru concentration. Ru3Al shows the strongest the volume deformation resistance because of the formation of Ru-Ru metallic bond. Importantly, Ru2Al3 shows the strongest the shear deformation resistance in comparison to other Ru-Al compounds. Finally, the Debye temperature of Ru-Al compounds follows the order of Ru3Al<RuAl<Ru2Al5<Ru2Al3<RuAl2.
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