Affiliation:
1. Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
2. School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001, China
Abstract
MAX phases have great research value and application prospects, but it is challenging to synthesize the MAX phases containing Cd and Sb for the time being. In this paper, we confirmed the existence of the 312 MAX phases of Zr3CdC2 and Zr3SbC2, both from theoretical calculations and experimental synthesis. The Zr3AC2 (A = Cd, Sb) phase was predicted by the first-principles calculations, and the two MAX phases were confirmed to meet the requests of thermal, thermodynamic, and mechanical stabilities using formation energy, phonon dispersion, and the Born–Huang criteria. Their theoretical mechanical properties were also systematically investigated. It was found that the elastic moduli of Zr3CdC2 and Zr3SbC2 were 162.8 GPa and 164.3 GPa, respectively. Then, differences in the mechanical properties of Zr3AC2 (A = Cd, In, Sn, and Sb) were explained using bond layouts and charge transfers. The low theoretical Vickers hardness of the Zr3CdC2 (5.4 GPa) and Zr3SbC2 (4.3 GPa) phases exhibited excellent machinability. Subsequently, through spark plasma sintering, composites containing Zr3CdC2 and Zr3SbC2 phases were successfully synthesized at the temperatures of 850 °C and 1300 °C, respectively. The optimal molar ratio of Zr:Cd/Sb:C was determined as 3:1.5:1.5. SEM and the EDS results analysis confirmed the typical layered microstructure of Zr3CdC2 and Zr3SbC2 grains.
Funder
National Natural Science Foundation of China
Sichuan Science and Technology Program
High-Performance Computing Platform of Southwest Jiaotong University
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