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作者:

Zhai, Yadi (Zhai, Yadi.) | Zhang, Wenhan (Zhang, Wenhan.) | Chen, Yanhui (Chen, Yanhui.)

收录:

SCIE

摘要:

The structure of the overlapping interface xi'-Al-Ni-Rh in was determined by calculating the total energy of super lattices containing defect structures using the modified analytic embedded-atom method (MAEAM). The structure analyses indicated that only two equivalent types of interfaces exist, which are defined as the PF and PI types. Calculation of the PF- and PI-type super cells indicated that the interface between the close-packed P layer and the slightly puckered I layer has a lower energy and may be a static interface. Although the PI-type overlapping interface may seriously corrupt decagonal cluster columns in the approximant phase, it causes relatively less corruption of the metallic bonds than the PF mode. The total energies of the three types of super lattices caused by different displacement vectors between the two domains found in xi'-Al-Ni-Rh were also calculated. The domain boundary translated with a vector of r=1/2a + /2rc is the most static state among the three type super lattices from energy perspective.

关键词:

Al-Ni-Rh approximant phase decagonal cluster column interface MAEAM total energy

作者机构:

  • [ 1 ] [Zhai, Yadi]Beijing Univ Technol, Inst Microstruct & Property Adv Mat, Beijing, Peoples R China
  • [ 2 ] [Zhang, Wenhan]Beijing Univ Technol, Inst Microstruct & Property Adv Mat, Beijing, Peoples R China
  • [ 3 ] [Chen, Yanhui]Beijing Univ Technol, Inst Microstruct & Property Adv Mat, Beijing, Peoples R China

通讯作者信息:

  • [Chen, Yanhui]Beijing Univ Technol, Inst Microstruct & Property Adv Mat, Beijing, Peoples R China

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来源 :

MATERIALS SCIENCE-MEDZIAGOTYRA

ISSN: 1392-1320

年份: 2021

期: 1

卷: 27

页码: 13-17

1 . 0 0 0

JCR@2022

ESI高被引阀值:8

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