Ab-initio molecular dynamics study of heterogeneous nucleation at the liquid-Y/α-Al2O3 interface

Zhang, Guicheng; Hu, Tao; Shuai, Sansan; Chen, Chaoyue; Xu, Shanqin; Yu, Jianbo; Ren, Wei; Wang, Jiang; Ren, Zhuoxiang

doi:10.1016/j.commatsci.2022.111899

Cited by 2 publications

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“…The segregation causes atomic roughness of the substrate surfaces, which impacts the potency of the substrates. The obtained information is also useful for improving our understanding of prenucleation at interfaces between liquid light metals and other oxide substrates, including liquid-Al/α-Al 2 O 3 [27,[31][32][33][34][35], liquid-Y/α-Al 2 O 3 [29], solid-Cu/α-Al 2 O 3 [36], and others [28,37,38].…”

Section: Introductionmentioning

confidence: 98%

“…Recently, segregation of the nd 1 elements, La or Y, at the Al/γ-Al 2 O 3 {1 1 1} interfaces has been realized experimentally and observed by TEM techniques [26]. Meanwhile, theoretical approaches, especially parameter-free AIMD methods, have been employed to investigate the atomic ordering at interfaces between liquid metal and oxide substrates [16,[27][28][29]. Recent AIMD modeling also discovered that the segregated nd 1 atoms are bonded with the outmost O ions, and exhibit localized characteristics.…”

Section: Introductionmentioning

confidence: 99%

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Segregation of Alkaline Earth Atoms Affects Prenucleation at L-Al/γ-Alumina Interfaces

Fang

Fan

2023

Metals

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Segregation of foreign atoms on a solid substrate in a liquid metal modifies the geometry and chemistry of the substrate surface and, correspondingly, its potency to nucleate a solid metal. We here investigate the effects of the segregation of alkaline earth (AE) atoms, Mg, Sr, and Ba, at the interfaces between liquid Al and γ-Al2O3{1 1 1} substrates using an ab initio molecular dynamics method. This study reveals the high stability and localized nature of the segregated AE atoms at the oxide substrates. The segregation of the AE atoms induces reconstruction of the metal atoms terminating the oxide substrates, and causes atomic roughness of the substrate surfaces. The content of the induced atomic roughness relates to the ionic size of the AE atoms. Correspondingly, the potency of the oxide substrates is modified. This indicates the possibility of manipulating the substrate potency via segregation of selected impure atoms, which would help to control solidification processes.

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