Insight into γ-Ni/γ'-Ni 3 Al interfacial energy affected by alloying elements
- The Pennsylvania State University, University Park, PA (United States). Department of Materials Science and Engineering
- Central South University, Changsha, Hunan (China). State Key Laboratory of Powder Metallurgy
Interfacial energy (σγ/γ')oftheγ-Ni/γ'-Ni3Al interface is critical to understand and design Ni-based superalloys.In the present work, a first-principles methodologywith constrained relaxationshas been used to studythe effectof dilute alloying element (X) on σγ/γ' of the (100) coherent interface, where the sixteen X's include Al, Co, Cr, Fe,Hf, Mo, Nb, Pd, Pt, Re, Ru, Ta, Ti, W, Y, and Zr. σγ/γ' =19mJ/m2 has been predicted for the unalloyed γ/γ' interface,agreeing well with the previous estimations. It is found that the σγ/γ' value is the lowest when alloying element isin γ-Ni, while the addition to γ'-Ni3Al increases σγ/γ' due mainly to the in-plane lattice expansion. Specifically,our calculations show that alloying elements Mo, W, and Re have the largest effect on the σγ/γ' value by decreas-ing it to 4–5mJ/m2when partitioned to γ-Ni; Ru and Pt are shown to increase greatly the σγ/γ'value up to 25–28 mJ/m2 when partitioned to γ-Ni; all ternary additions substituting for Ni in γ'-Ni3Al increase σγ/γ' except for Pt; and for Ti and Ta, which segregate strongly to γ'-Ni3Al and substitute for Al, the σγ/γ' values increase to 32 and 35 mJ/m2, respectively.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Organization:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
- DOE Contract Number:
- FE0024056; AC02-05CH11231
- OSTI ID:
- 1463866
- Journal Information:
- Materials & Design, Vol. 133, Issue C; ISSN 0264-1275
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
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