Exploration of the structural, vibrational, electronic, mechanical and thermal properties of RuAlB and RuAlB: a DFT study.

The structural, dynamical, electro-optical, mechanical, and thermal characteristics of the newly synthesized intermetallic compounds RuAlB and RuAlB have been studied under ambient and elevated pressure through density functional theory (DFT). The obtained lattice parameters of the compounds are consistent with the experimental values. The metallic character of these compounds is established by the band structure and density of states (DOS). The electronic charge density distribution and bond analysis imply that RuAlB and RuAlB have mainly both ionic and covalent bonding. The non-negative phonon dispersion frequency of the compounds reaffirms their dynamical stability. Both compounds are tough as well as have high melting points, and hence, can be applied in harsh conditions. Mechanical properties are significantly improved under pressure. Thermal barrier coating (TBC) is a possible field of application for both compounds. The different thermal properties such as the Debye temperature (), Grüneisen parameter (), melting temperature (), minimum thermal conductivity () and lattice thermal conductivity () of these compounds have been studied to figure out the suitable application areas in thermally demanding situations. The pressure and temperature dependent bulk modulus () and other thermodynamic properties have also been analyzed, which suggested that the present compounds are strong candidates for device applications at high temperature and pressure. Owing to their high optical absorptivity and reflectivity in the UV region, they are also candidates for UV-based applications. Furthermore, they also have applicability in the fields of electronics, aviation, energy storage, and supercapacitor devices for their superior electronic, thermal and mechanical properties.