Unveiling dislocation characteristics in Ni3Al from stacking fault energy and ideal strength: A first-principles study via pure alias shear deformation

Shang, Shun-Li; Shimanek, John; Qin, Shipin; Wang, Yi; Beese, Allison M.; Liu, Zi-Kui

doi:10.1103/physrevb.101.024102

Title: Unveiling dislocation characteristics in Ni₃Al from stacking fault energy and ideal strength: A first-principles study via pure alias shear deformation

Journal Article · Wed Jan 08 00:00:00 EST 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.101.024102· OSTI ID:1799929

^[1]; Shimanek, John ^[1]; Qin, Shipin ^[1]; Wang, Yi ^[1]; Beese, Allison M. ^[1]; Liu, Zi-Kui ^[1]

Pennsylvania State Univ., University Park, PA (United States)

Nickel aluminide (Ni₃Al) is an important material for a number of applications, especially when used as a strengthening constituent in high-temperature Ni-based superalloys. Despite this, there is minimal information on its mechanical properties such as strength, plasticity, creep, fatigue, and fracture. As such, in the present work, a first-principles based pure alias shear deformation has been applied to shed light on dislocation characteristics in Ni₃Al using the predicted stacking fault energy (i.e., the $$\gamma$$ surface) and ideal shear strength ($$τ_{\text{IS}}$$). Results include direct evidence for the splitting of a 1/2[$$\bar{1}10$$] dislocation into two Shockley partials on the {111} plane, which is further supported by the equivalence of the complex stacking fault (CSF) energy $$γ_{\text{CSF}}$$ and the antiphase boundary (APB) energy $$γ_{\text{APB111}}$$. Estimates of the Peierls stresses using $$τ_{\text{IS}}$$ and elastic properties suggest the prevalence of edge dislocations in Ni and screw dislocations in Ni₃Al, agreeing with experimental observations regarding the dominance of edge dislocations in the first stage of crystal deformation in fcc metals and the yield-strength anomaly related to screw dislocations in Ni₃Al. The present calculations further point out that the CSF and APB111 are easily formed by shear due to the low-energy barriers, although the lowest planar energies are for the superlattice intrinsic stacking fault and the APB001. Through the case of Ni₃Al, the present work demonstrates that the pure alias shear methodology is not only computationally efficient but also provides valuable insight into the nature of shear-related properties.

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Research Organization:: Pennsylvania State Univ., University Park, PA (United States); Univ. of California, Oakland, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE); US Department of the Navy, Office of Naval Research (ONR); National Science Foundation (NSF)

Grant/Contract Number:: FE0031553; AC02-05CH11231; N00014-17-1-2567; CMMI-1825538; ACI-1548562

OSTI ID:: 1799929

Journal Information:: Physical Review B, Vol. 101, Issue 2; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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