Abstract: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 … Show more
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