Theoretical Prediction and Experimental Synthesis of Zr 3 AC 2 (A = Cd, Sb) Phases.

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 Zr 3 CdC 2 and Zr 3 SbC 2 , both from theoretical calculations and experimental synthesis. The Zr 3 AC 2 (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 Zr 3 CdC 2 and Zr 3 SbC 2 were 162.8 GPa and 164.3 GPa, respectively. Then, differences in the mechanical properties of Zr 3 AC 2 (A = Cd, In, Sn, and Sb) were explained using bond layouts and charge transfers. The low theoretical Vickers hardness of the Zr 3 CdC 2 (5.4 GPa) and Zr 3 SbC 2 (4.3 GPa) phases exhibited excellent machinability. Subsequently, through spark plasma sintering, composites containing Zr 3 CdC 2 and Zr 3 SbC 2 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 Zr 3 CdC 2 and Zr 3 SbC 2 grains.