Site Occupation and Structural Phase Transformation of the (010) Antiphase Boundary in Boron-Modified L12 Ni3Al
| Autor: | Laszlo J. Kecskes, Xidong Hui, Tingting Zhao, Qiang Feng, Hongyeun Kim, William Yi Wang, Shufeng Yang, Shun Li Shang, Yi Wang, Jinshan Li, Zi Kui Liu, Chengxiong Zou |
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| Rok vydání: | 2021 |
| Předmět: |
Electron density
Materials science 0211 other engineering and technologies General Engineering chemistry.chemical_element Boundary (topology) Charge density 02 engineering and technology 021001 nanoscience & nanotechnology Symmetry (physics) A-site Crystallography chemistry Octahedron Tetrahedron General Materials Science 0210 nano-technology Boron 021102 mining & metallurgy |
| Zdroj: | JOM. 73:2285-2292 |
| ISSN: | 1543-1851 1047-4838 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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