Akademik Veri Yönetim Sistemi
Physica B: Condensed Matter, cilt.719, 2025 (SCI-Expanded, Scopus)
Here, first-principles density functional theory (DFT) calculations were performed to investigate the compositional effects on the structural, elastic, and electronic properties and vibrational properties of boron-doped CdCRh3 quaternary compounds (CdBxC1-xRh3) for the molar fraction of the B atom increasing from 0 to 1.0 in steps of 0.1. The Virtual Crystal Approximation (VCA) was applied to simulate the solid solutions with mixed atoms. The disorder was modeled by defining mixed atoms where two or more atomic species occupy an atomic site. For each x composition, the formation energies were examined to study the alloying effects on the stability of CdCRh3 in the Pm-3m (221) structure. Our calculated lattice parameters show good agreement with theoretical results and were found to increase slightly with increasing B content. The band structures and partial density of states (PDOS) were investigated as electronic properties. Using the calculated second-order elastic constants, mechanical properties such as bulk modulus, Young's modulus, Poisson's ratio, shear modulus ratio, G/B ratio, and Vickers hardness were obtained for all x compositions. Among the different compositions of CdBxC1-xRh3, the most stable alloys were found for x = 0.9 based on formation energy and cohesive energy calculations. Furthermore, the directional dependence of elastic anisotropy, compressibility, Poisson's ratio, Young's modulus, and shear modulus was plotted and visualized in detail. It is also calculated temperature depended elastic constants for different temperatures.