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Title: Insight into γ-Ni/γ'-Ni 3 Al interfacial energy affected by alloying elements

Abstract

Interfacial energy (σ γ/γ')oftheγ-Ni/γ'-Ni 3Al 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 σ γ/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. σ γ/γ' =19mJ/m 2 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'-Ni 3Al 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 σ γ/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/m 2 when partitioned to γ-Ni; all ternary additions substituting for Ni in γ'-Ni 3Al increase σ γ/γ' except for Pt; and for Ti and Ta, which segregate strongly to γ'-Ni 3Al and substitute for Al, the σ γ/γ' values increase to 32 and 35 mJ/m 2, respectively.

Authors:
 [1]; ORCiD logo [1];  [1];  [1];  [2];  [1]
  1. The Pennsylvania State University, University Park, PA (United States). Department of Materials Science and Engineering
  2. Central South University, Changsha, Hunan (China). State Key Laboratory of Powder Metallurgy
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC).
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
OSTI Identifier:
1463866
DOE Contract Number:  
FE0024056; AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Materials & Design
Additional Journal Information:
Journal Volume: 133; Journal Issue: C; Journal ID: ISSN 0264-1275
Publisher:
Elsevier
Country of Publication:
United States
Language:
English

Citation Formats

Liu, Xuan L., Shang, Shun-Li, Hu, Yong-Jie, Wang, Yi, Du, Yong, and Liu, Zi-Kui. Insight into γ-Ni/γ'-Ni 3 Al interfacial energy affected by alloying elements. United States: N. p., 2017. Web. doi:10.1016/j.matdes.2017.07.028.
Liu, Xuan L., Shang, Shun-Li, Hu, Yong-Jie, Wang, Yi, Du, Yong, & Liu, Zi-Kui. Insight into γ-Ni/γ'-Ni 3 Al interfacial energy affected by alloying elements. United States. doi:10.1016/j.matdes.2017.07.028.
Liu, Xuan L., Shang, Shun-Li, Hu, Yong-Jie, Wang, Yi, Du, Yong, and Liu, Zi-Kui. Wed . "Insight into γ-Ni/γ'-Ni 3 Al interfacial energy affected by alloying elements". United States. doi:10.1016/j.matdes.2017.07.028.
@article{osti_1463866,
title = {Insight into γ-Ni/γ'-Ni 3 Al interfacial energy affected by alloying elements},
author = {Liu, Xuan L. and Shang, Shun-Li and Hu, Yong-Jie and Wang, Yi and Du, Yong and Liu, Zi-Kui},
abstractNote = {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.},
doi = {10.1016/j.matdes.2017.07.028},
journal = {Materials & Design},
issn = {0264-1275},
number = C,
volume = 133,
place = {United States},
year = {2017},
month = {11}
}