First-Principles Calculations to Investigate the Structural, Mechanical, Electronic, Optical and Thermal Properties of Disilicides Materials UT2Si2 (T = Ru, Rh, and Pd)

Abstract

Different physical features of UT 2 Si 2 (T = Ru, Rh, Pd) are investigated using ab initio methods. The examined lattice parameters are closely aligned with the experimental data. The negative cohesive energy ensures the chemical stability of the UT 2 Si 2 (T = Ru, Rh, Pd). The mechanical stability of UT 2 Si 2 (T = Ru, Rh, Pd) is ensured from the positive elastic constants. Very large bulk and Young's moduli of URu 2 Si 2 , and URh 2 Si 2 ensures their high resistance to volume and longitudinal deformation. Whereas the lower Young's modulus ( E ) for UPd 2 Si 2 suggests its heightened capacity to resist thermal shock resistance. The high machinable index of UPd 2 Si 2 compared to URu 2 Si 2 and URh 2 Si 2 confirm its more damage‐tolerant and high elastic behavior and probable industrial applications. All the phases exhibit elastic anisotropy and ductile nature. Metallic features as well as mixture of covalent and ionic bonding are observed from electronic properties. Furthermore, the investigation on optical properties suggests the potential use of UT 2 Si 2 (T = Ru, Rh, Pd) in anti‐reflection coatings, UV detectors, and optoelectronic devices due to their notable peaks in the UV energy range. The thermodynamic parameters such as Debye temperature as well as minimum thermal conductivity indicate the potential utility of these compounds in thermal barrier coating materials.