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Site Occupation and Structural Phase Transformation of the (010) Antiphase Boundary in Boron-Modified L12 Ni3Al

  • Defect and Phase Transformation Pathway Engineering for Desired Microstructures
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Abstract

The site occupancy of boron (B) in L12 γ′-Ni3Al and its (010) antiphase boundary (APB) are studied by first-principles calculations in the present work. Based on the electronic structures of the (010) APB, 12 initial tetrahedral sites for B are identified and reduced to 6 distinct configurations due to symmetry, which are transformed into 4 octahedral sites presented by the atomic trajectories during relaxations in first-principles calculations. It is revealed that B atoms prefer to occupy a site far away from the fault layers within the (010) APB of γ′-Ni3Al, agreeing well with previous experimental observations. Bonding charge density is utilized to provide a novel insight into the local L12 → D022 structural phase transformation of the APB and the corresponding tetrahedral-octahedral transition. The energetic site occupation of B is dominated by the lower electron density of the octahedral sites than that of tetrahedral sites.

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Acknowledgements

This work was financially supported by the National Natural Science Foundation of China (51690163), National Major Science and Technology Project (2017-VI-0014-0086), and the National Science Foundation (grant no. DMR-1006557). W.Y. Wang gratefully acknowledges Dr. Venkateswara R. Manga for fruitful discussions. First-principles calculations were carried out on the clusters at Northwestern Polytechnical University and the LION clusters at the Pennsylvania State University supported by the Materials Simulation Center and the Research Computing and Cyberinfrastructure Unit at the Pennsylvania State University.

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Authors and Affiliations

  1. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, Shaan Xi, China

    William Yi Wang, Tingting Zhao, Chengxiong Zou & Jinshan Li

  2. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802, USA

    William Yi Wang, Hongyeun Kim, Shun-Li Shang, Yi Wang & Zi-Kui Liu

  3. School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, 100083, China

    Shufeng Yang

  4. State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing, 100083, China

    Qiang Feng & Xidong Hui

  5. Hopkins Extreme Materials Institute, Johns Hopkins University, Baltimore, MD, 21218, USA

    Laszlo J. Kecskes

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Wang, W.Y., Zhao, T., Zou, C. et al. Site Occupation and Structural Phase Transformation of the (010) Antiphase Boundary in Boron-Modified L12 Ni3Al. JOM 73, 2285–2292 (2021). https://doi.org/10.1007/s11837-021-04740-9

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