PdZn or ZnPd: Charge transfer and Pd-Pd bonding as the driving force for the tetragonal distortion of the cubic crystal structure
Résumé
The intermetallic compound PdZn was reported to possess two modifications, the tetragonal CuAu-type low-temperature phase and the cubic CsCl-type high-temperature phase. The existence of the cubic high-temperature phase at the equiatomic composition could not be proven experimentally. Calculations of the total energy reveal a minimum at c/a = 1.155, clearly excluding the cubic structure at the equiatomic composition in the system Pd-Zn. Analysis of the chemical bonding applying the electron localizability approach reveals charge transfer from Zn to Pd and proves direct Pd-Pd interactions in the (001) plane to be the main reason for the tetragonal distortion of the cubic CsCl-type structural pattern for ZnPd.
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