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논문 기본 정보
- 자료유형
- 학술저널
- 저자정보
- 발행연도
- 2023.1
- 수록면
- 18 - 26 (9page)
- DOI
- 10.1007/s12540-022-01203-x
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초록· 키워드
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This work focuses on understanding the influence of grain boundary (GB) character on magnesium (Mg) dopants segregationin nanocrystalline (NC) aluminum (Al) using a hybrid Monte Carlo/molecular dynamics (MC/MD) framework. Studies aredone to identify the dopant segregation behavior in symmetric (Σ3) and asymmetric Σ5, Σ7, Σ9, Σ11, Σ13 and Σ61 tilt GBs.
The simulations reveal that GB segregation is apparently not random, instead, dopants prefer to segregate to specific sitesin the GBs. It is found that tilt GBs exhibit periodic “V”-like cluster of atoms. The segregating Mg dopant atoms replaceonly those atoms at the foot of the “V”-clusters. The number of dopant atoms absorbed by a GB is directly correlated to thenumber of such sites in a GB. Dopant segregation to high angle GBs (HAGBs) is more preferential than to low angle GBs(LAGBs) and tilt boundaries (TBs), as more the “V”-atomic clusters are available in HAGBs. Dopants bring Σ5, Σ7, Σ9, Σ11,Σ13 and Σ61 GBs to lower energetic states, which increases the resistance of the NC material to deformation. The inabilityof Σ3 GB to accommodate dopants results in an excess of dopants in the bulk, which distorts the crystalline structure, thusreducing the resistance to deformation.
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