A first-principles study on properties of Ni/Ni3Al interfaces with Re and Ru addition
Re与Ru合金化对Ni/Ni3Al相界电子结构影响的第一原理研究

Energetics and electronic structures of Ni/Ni3Al interface with additions of Re and Ru have been investigated by a first-principles plane-wave pseudopotential method. The calculated rupture works W show both of that either Re substitutes for Ni in g-Ni block or Ru replaces for Al atoms in g￠-Ni3Al block are profitable to improve the strength of the Ni/Ni3Al interface. In the case of the multiple alloying of Re and Ru, it is found only the mode of Re and Ru, respectively, occupying at Ni and Al sites at (001) atomic layers adjacent to the coherent (002) interfacial atomic layer can further enhance the Ni/Ni3Al interface. While Ru locates at Al sites in g￠-Ni3Al block and far away from the coherent (002) interfacial layer, it is found the multiple alloying of Re and Ru not only do not elevate the strengths of Ni/Ni3Al interface with addition of Re or Ru but make them decrease to a lower value than that of clear Ni/Ni3Al interface without addition as well. A deep analysis of electron densities of states (DOS) and the distributions of valence electron densities of Ni/Ni3Al interface before and after alloying reveals that the effect of Re and Ru alloying on the rupture strength of g-Ni/g￠-Ni3Al interface can be attributed to the change of the interlayer bonding in the interfacial region induced by strong electron interactions within first nearest neighbor (FNN) Re-Ni and Ru-Ni atoms, respectively, compared with FNN Ni-Ni and Ni-Al.