Understanding Formation of the InPd3 Polymorphs: A DFT Study

20 March 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The intriguing experimental results regarding the synthesis and structure types adopted by binary InPd3 have been fundamentally addressed using first-principles density functional theory calculations. Longer annealing time at higher temperature leads to stronger and more optimized heteroatomic In-Pd contacts that result in the extended ordering between them and leading to the ZrAl3-structure type; followed by another ordered derivative TiAl3-type and the metastable disordered AuCu-type when the annealing time and temperature were reduced. The thermodynamic stability order of these three polymorphs of InPd3; i.e. ZrAl3-type > TiAl3-type > AuCu-type is understood from the correlation between formation enthalpies, Madelung energies, and electronic structure, chemical bonding analysis.


Intermetallic compounds
Atomic ordering


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