Abstract
First principles calculations reveal that for Pd/TiAl interfaces the substitution of Pd with N or O atoms is energetically favorable with negative heat of formation, and could both increase the bond strength and decrease the interface energy of Pd/TiAl interfaces. Calculations also show that the bond lengths of interface Pd–Al or Pd–Ti bonds could be reduced and a stronger chemical bonding would be formed due to N or O doping, which seem good for the lifetime of Pd/TiAl membranes.
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