Journal
INTERMETALLICS
Volume 117, Issue -, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.intermet.2019.106670
Keywords
Ni-base superalloys; Alloy design; Antiphase boundary energy; L1(2) structure; Cluster expansion; Density functional theory
Categories
Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0019378]
- U.S. Department of Energy (DOE) [DE-SC0019378] Funding Source: U.S. Department of Energy (DOE)
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Mechanical and fatigue performance of gamma-gamma' Ni-base superalloys are strongly affected by the antiphase boundary energy (APBE) of the gamma' precipitates which, in turn, is dictated by the alloy's composition. Due to the multicomponent character of these alloys, establishing composition-APBE relationships are challenging, even though the qualitative effect of individual solutes on the APBE may be known. This work attempts to utilize density functional theory-based cluster expansion calculations to systematically assess the effect of composition on the APBE of the gamma' phases in Ni-base superalloys. We aim to elucidate the influence of not only one single element but also multiple coexisting alloying elements on the gamma' APBE. By explicit consideration of configurational disorder via Monte Carlo sampling, the effect of temperature on the APSE has also been analyzed. This work reveals that (1) effects of individual solute element M on the APBE energy obtained in an isolated, ternary condition (i.e. in Ni3-xAl1-yMx+y does not directly translate to a multi-solute case and that (2) the mutual synergistic interactions among different solute elements are not negligible. Based on the present results, an empirical master equation that predicts the APBE based on the composition of the gamma' phases has been obtained.
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