Abstract
We determine effects of substitutional alloying, at Al or Ni sublattice, with 3d, 4d and 5d series of transition elements on the energies of anti-phase boundary (APB), superlattice intrinsic stacking fault (SISF) and unstable stacking fault (USF) of Ni3Al using first-principles density functional theoretical calculations. We show that USF and APB energies are maximal for the systems wherein elements having half-filled d-orbitals are substituted at the Al site. Analysis of the data on alloys studied reveals a correlation between SISF and APB energies, which along with d-orbital occupancy can be useful as descriptors in rational design of improved Ni-Al alloys.
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