Effect of pressure on the structural properties of tantalum carbide

Abstract

In this study, tantalum carbide (TaC) samples were placed in a diamond anvil cell to study the equation of state at room temperature and high pressure using synchrotron radiation X-ray diffraction. By fitting the data at ambient pressure and up to the highest pressure of 38.5$$GPa, we obtained the bulk modulus and first derivative of TaC as $K_0=290.7$ (6.8) GPa and $K_0^{\prime }=3.05$ (0.49), respectively. In addition, we calculated the bulk modulus and band structure of TaC under high pressure using density functional theory. The obtained bulk modulus is 267 (3)$$GPa. TaC is metallic in nature throughout the entire pressure range. We studied the high-pressure deviatoric stress of TaC using linewidth analysis method. We found that TaC can support a maximum differential stress of up to 18.6$$GPa at the highest pressure of 38.5$$GPa.