Structural, electronic, thermophysical properties and bond stiffness of ternary ceramic ScAl3C3 and UAl3C3: Ab initio calculations

Abstract

Abstract In this work, we perform the investigation of the structural, electronic, elastic and thermal properties as well as bonding stiffness of ScAl3C3 and UAl3C3 by means of first-principles calculations. Mechanical stability of these two ceramics is discussed by elastic constant calculation. The G/B ratio and Poisson ratio are calculated to discuss their damage tolerance, fracture toughness and the bond composition. By computing the density of states and the bond stiffness of different bonds in ScAl3C3 and UAl3C3, we discuss their bonding properties. The ratio of the weakest bond stiffness to the strongest bond stiffness is presented to discuss their mechanical properties. What’s more, by calculating longitudinal, transverse sound, mean sound velocities, and the Debye temperatures, we discussed the thermal properties of ScAl3C3 and UAl3C3.