Tailoring the elastic, mechanical, and thermoacoustic properties of transition metal carbides

Abstract The temperature-dependent elastic, mechanical, and thermoacoustic properties of transition metal carbide TMCs (TM = Ti, Zr, Hf) have been widely analyzed. The second-, third-, and fourth-order elastic constants are calculated via Coulomb and Born–Mayer potential model in the temperature range of 0–500 K, which confirm the elastic stability of the selected materials. The mechanical constants and ultrasonic velocities are obtained from the second-order elastic constants. Pugh’s ratio and Poisson’s ratio have confirmed that TiC, ZrC, and HfC exhibit brittle nature at room temperature. Additionally, the thermoacoustic properties including Debye temperature, thermal conductivity, thermal relaxation time, acoustic coupling constant, and ultrasonic attenuation are investigated for selected TMCs along ⟨100⟩, ⟨110⟩, and ⟨111⟩ directions. The Debye velocity and Debye temperature attained their highest values along the ⟨100⟩ orientation. The ultrasonic attenuation is mainly governed by the Akhiezer mechanism rather than the thermal relaxation mechanism in present study. The calculated parameters are compared with other B1 structured materials, presenting a comprehensive evaluation of the performance of TiC, ZrC, and HfC.