First-principles calculations on electronic, mechanical and optical properties of ScMC2 (M = Ti, V, Cr, and Mn) ternary carbides

First-principles calculations have been employed to investigate the physical properties of scandium-based ternary carbides, denoted as ScMC2 (M = Ti, V, Cr, Mn). All the studied carbides demonstrate both structural and mechanical stability. Mechanical anisotropy and optical properties are reported f...

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Bibliographic Details
Published inPhysica. B, Condensed matter Vol. 685; p. 415967
Main Authors Shah, Rohail Ali, Rafiq, M.A., Haseeb, M., Rasul, M.N., Khan, S. Masroor, Hussain, Altaf
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.07.2024
Subjects
DFT
Electronic structure
Mechanical anisotropy
Optical properties
Structural stability
WIEN2K
Electronic structure
DFT
Structural stability
Optical properties
WIEN2K
Mechanical anisotropy
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Summary:First-principles calculations have been employed to investigate the physical properties of scandium-based ternary carbides, denoted as ScMC2 (M = Ti, V, Cr, Mn). All the studied carbides demonstrate both structural and mechanical stability. Mechanical anisotropy and optical properties are reported for the first time to enhance their importance on an industrial scale. The calculated mechanical parameters are correlated with the previously reported results to check the reliability of the current work. Poisson's and Pugh ratios indicate that ScMC2 (M = Ti, V, Cr) compounds are brittle whereas ScMnC2 is ductile. Thermal shock resistance is also investigated which suggests that ScMC2 carbides could be used as TBC's materials. DOS and optical characteristics reflect the metallic behavior of studied carbides. Optical properties indicate the existence of anisotropy in ScMC2 carbides up to 10 eV photon energy. The reflectance spectra suggest that ScMnC2 could be used to reduce solar heating.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2024.415967