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

Chen, Haihua1,4; Liang, Hao1,2; Peng, Fang2; Li, Huishan1; Wang, Bin1; Xia, Xinxin2; Li, Xiaodong3; Wang, Pei4,5; Wang, Liping4,5

2019-01-07

10.1021/acs.inorgchem.8b02559

INORGANIC CHEMISTRY   影响因子和分区

0020-1669

1520-510X

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.

SCI

英语

NI期刊

通讯

Chinese Academy of Sciences[KJCX2-SW-N03] ; Chinese Academy of Sciences[KJCX2-SW-N20]

Chemistry

Chemistry, Inorganic & Nuclear

WOS:000455289000052

AMER CHEMICAL SOC

CHEMISTRY

Web of Science

1.Qnghai Univ, Dept Basic Educ, Xining 810016, Qinghai, Peoples R China
2.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China
3.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
4.Univ Nevada, High Pressure Sci & Engn Ctr, Las Vegas, NV 89154 USA
5.Southern Univ Sci & Technol, Acad Adv Interdisciplinary Studies, Shenzhen 518055, Peoples R China

Chen, Haihua,Liang, Hao,Peng, Fang,et al. Structural and Physical Properties of ZrSi2 under High Pressure: Experimental Study and First-Principles Calculations[J]. INORGANIC CHEMISTRY,2019,58(1):405-410.

Chen, Haihua.,Liang, Hao.,Peng, Fang.,Li, Huishan.,Wang, Bin.,...&Wang, Liping.(2019).Structural and Physical Properties of ZrSi2 under High Pressure: Experimental Study and First-Principles Calculations.INORGANIC CHEMISTRY,58(1),405-410.

Chen, Haihua,et al."Structural and Physical Properties of ZrSi2 under High Pressure: Experimental Study and First-Principles Calculations".INORGANIC CHEMISTRY 58.1(2019):405-410.