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

William Yi Wang, Tingting Zhao, Chengxiong Zou, Hongyeun Kim, Shun Li Shang, Yi Wang, Shufeng Yang, Qiang Feng, Xidong Hui, Laszlo J. Kecskes, Jinshan Li, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Pages (from-to)2285-2292
Number of pages8
JournalJOM
Volume73
Issue number8
DOIs
StatePublished - Aug 2021

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)

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