First-principles study on physical properties of actinide-based ternary (UC)mAl3C2 (m = 1, 2, 3) carbides. (March 2023)

• Record Type: Journal Article
• Authors: Nadeem, Muhammad; Haseeb, Muhammad; Hussain, Altaf; Ramzan, M.; Rafiq, Muhammad Amir; Rasul, M. Nasir; Javed, Athar
• Is Part Of: Vacuum. Volume 209(2023)
• Publication Date: 2023-03
• Subjects: MAX-phase carbides -- First-principle calculations -- Mechanical properties: electronic band structure -- Thermoelectric properties -- Optical properties; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2023.111810
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: Physical properties of (UC)m Al3 C2 (m = 1, 2, 3) carbides are calculated using Wien2k simulation code and results are presented in this paper. Ternary UAl3 C3, U2 Al3 C4 and U3 Al3 C5 carbides are mechanically and thermodynamically stable. The dynamical stability of (UC)m Al3 C2 has been confirmed by phonon calculations. The calculated formation energies of UAl3 C3, U2 Al3 C4 and U3 Al3 C5 carbides are found to be negative validating their structural stability. Calculated mechanical properties shows the ductile behavior of U3 Al3 C5 carbide, while UAl3 C3 and U2 Al3 C4 carbides are brittle in nature. Mechanical anisotropy results reveal that the U3 Al3 C5 has greatest anisotropy characteristics. Calculated electronic and dielectric properties confirm the conducting nature of all these carbides. All three carbides show the highest reflectivity in infrared and ultraviolet regions. In the visible region, the observed average reflectivity is about 40–50%, which suggests that these carbides have ability to reduce solar radiation. Thermodynamic properties are also calculated at different pressures and results are discussed. Debye temperature is also investigated to explore the vibrational response of studied carbides. Thermoelectric properties are also calculated using boltztrap2 code. Mechanical, Optical, thermodynamic and thermoelectric properties suggest that these carbides could be suitable candidates for electronic, optical, energy storage devices and thermal barrier coating (TBCs) materials. Highlights: Ternary (UC)m Al3 C2 (m = 1, 2, 3) carbides exhibit stable structure. Mechanical anisotropy reveals that U3 Al3 C5 is more anisotropic than others. High specific heat values lead them as potential materials for heat storage devices. 40–50% reflectivity in visible region make them suitable to reduce solar radiation. Thermoelectric data reflects the use of these carbides as thermoelectric materials.