Structural and Physical Properties of ZrSi2 under High Pressure: Experimental Study and First-Principles Calculations

Zirconium disilicide (ZrSi2) has been investigated experimentally and theoretically for its structural and physical properties at high pressures. In situ compression experiments demonstrate that at low pressure, ZrSi2 adopts the C49 structure (space group Cmcm), which persists up to 54.5 GPa at room temperature, and the unit cell of ZrSi2 along b-axis is at least twice as compressible as along a- and c-axis. A bulk modulus of 170.0 +/- 0.7 GPa (K'(0) = 4) is derived from the compression experiment employing methanol ethanol mixture as the pressure-transmitting medium. Diffraction line-width analysis suggests a yield strength of about 3.0 GPa for ZrSi2 under high pressures at room temperature. The first-principles calculations mostly agree with the experimental results, such as mechanical and dynamic stability and elastic anisotropy (K-c > K-a >> K-b). However, predicted axial modulus K-b by modeling is significantly smaller than the experimentally determined value, resulting in a sizable discrepancy between experimental (170.0 GPa) and theoretical (121.0 GPa) bulk moduli.