Phase-partitioning and site-substitution patterns of molybdenum in a model Ni-Al-Mo superalloy: An atom-probe tomographic and first-principles study

Atom-probe tomography (APT) and first-principles calculations are employed to investigate the partitioning of Mo in the γ(f.c.c.)-and γ′(L12)-phases in a model Ni-6.5Al-9.9Mo at. % superalloy. Mo is experimentally observed to partition preferentially to the γ(f.c.c.)-matrix, which is consistent with the smaller value of the γ(f.c.c.)-matrix substitutional formation-energy, with a driving force of 0.707 eV for partitioning as determined by first-principles calculations. APT measurements of the γ′(L12)-precipitate-phase composition and Al-, Mo-centered partial radial distribution functions indicate that Mo occupies the Al sublattice sites of the Ni3Al(L12) phase. The preferential site-substitution of Mo at Al sublattice sites is confirmed by first-principles calculations.