Comparative First-Principles Study of the Y₂Ti₂O₇/Matrix Interface in ODS Alloys

Oxide-dispersion-strengthened (ODS) alloys generally exhibit extraordinary service performance under severe conditions through the formation of ultrafine nano oxides. Y₂Ti₂O₇ has been characterized as the major strengthening oxide in Fe-based ODS alloys. First-principles energetic analyses were performed to investigate the structural, elastic and interface properties of Y₂Ti₂O₇ in either Fe-based or Ni-based ODS alloys. Y₂Ti₂O₇ has comparable elastic constants to bcc-Fe and fcc-Ni and similar elastic deformation compatibility in Y₂Ti₂O₇-strengthened Fe-based and Ni-based ODS alloys is therefore expected. The Ni/oxide interface has generally better thermostability than Fe/oxide across the whole range of the concerned oxygen chemical potential. Further interface bonding and adhesion calculations revealed that Y₂Ti₂O₇ can enhance the bonding strength of Ni/Y₂Ti₂O₇ through d-d orbital interaction between the interfacial YTi layer and Ni layer, while the interface bonding between the Fe layer and YTi layer is weakened compared to the metal matrix. First-principles calculations suggest that Y₂Ti₂O₇ can be a candidate for strengthening nano-oxides in either Fe-based or Ni-based ODS alloys with well-behaved mechanical properties for fourth-generation fission reactors and further experimental validations are encouraged.