First-principles calculations of ScMC2 (M = Fe, Co, Ni, Cu) ternary carbides: A suitable candidate for shielding purpose

• Published in: Materials today communications Vol. 39; p. 109300
• Main Authors: Shah, Rohail Ali, Rafiq, M. Amir, Akbar, M. Sohail, Haseeb, M., Rasul, M. Nasir, Hussain, Altaf
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2024
• Subjects: Electronic structure; Optical properties; Structural stability; Thermophysical; Wien2k; Wien2k; Thermophysical; Electronic structure; Structural stability; Optical properties
• ISSN: 2352-4928; 2352-4928
• DOI: 10.1016/j.mtcomm.2024.109300

Physical properties of scandium-based ternary ScMC2 (M = Fe, Co, Ni, Cu) carbides have been investigated using first-principles calculations. The Wien2k code based on Density Functional Theory (DFT) is employed for these calculations. The study validates that all examined carbides satisfy the criteria for structural, mechanical, thermal, and thermodynamic stability. Among the four studied carbides, ScCuC2 is found to exhibit the most stable structure. The lengths of carbon-carbon (C-C) bonds differ across the compounds under study. Further, physical properties such as elasto-mechanical, thermal and optoelectronic properties of ternary ScMC2 (M = Fe, Co, Ni, Cu) carbides have been calculated. Stiffness constants and elastic moduli are calculated and compared with previously reported results. Poisson's and Pugh's ratios suggest the ductile nature of ScMC2 (M = Fe, Co, Ni) carbides, while ScCuC2 carbide bears brittle behavior. The thermal shock resistance ranking is ScNiC2> ScCoC2> ScCuC2> ScFeC2. These carbides also show improved thermal properties, machinability, rigidity, melting point, resistance to bond elongation and torsional deformations. DOS (density of states) spectra indicate the metallic behavior of ScMC2 (M = Fe, Co, Ni, Cu) carbides with electronic states decreasing progressively at the Fermi level (EF) with different transition metals. Optical properties reveal anisotropy in ScMC2 carbides up to 30 eV and reflectance spectra suggest that ScCoC2 carbide is the most suitable candidate for shielding and solar heating mitigation among the studied compounds. [Display omitted]