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

Abstract

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.