Structural and Physical Properties of ZrSi2 under High Pressure: Experimental Study and First-Principles Calculations
Document Type
Article
Publication Date
12-14-2018
Publication Title
Inorganic Chemistry
Volume
58
Issue
1
First page number:
405
Last page number:
410
Abstract
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 (Kc > Ka ≫ Kb). However, predicted axial modulus Kb 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.
Disciplines
Inorganic Chemistry
Language
English
Repository Citation
Chen, H.,
Liang, H.,
Peng, F.,
Li, H.,
Wang, B.,
Xia, X.,
Li, X.,
Wang, P.,
Wang, L.
(2018).
Structural and Physical Properties of ZrSi2 under High Pressure: Experimental Study and First-Principles Calculations.
Inorganic Chemistry, 58(1),
405-410.
http://dx.doi.org/10.1021/acs.inorgchem.8b02559