Clustering on Magnesium Surfaces – Formation and Diffusion Energies
Abstract The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calcula...
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Nature Portfolio
2017
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oai:doaj.org-article:1ca9170762c040d7818fc415d99d4bdb2021-12-02T11:53:12ZClustering on Magnesium Surfaces – Formation and Diffusion Energies10.1038/s41598-017-05366-12045-2322https://doaj.org/article/1ca9170762c040d7818fc415d99d4bdb2017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05366-1https://doaj.org/toc/2045-2322Abstract The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and $$\{\bar{1}011\}$$ { 1 ¯ 011 } . In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a $$\{\bar{1}011\}$$ { 1 ¯ 011 } , clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface $$\{\bar{1}011\}$$ { 1 ¯ 011 } is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich–Schwoebel barriers converge as the step height is three atomic layers or thicker. Adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.Haijian ChuHanchen HuangJian WangNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017) |
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DOAJ |
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Medicine R Science Q |
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Medicine R Science Q Haijian Chu Hanchen Huang Jian Wang Clustering on Magnesium Surfaces – Formation and Diffusion Energies |
| description |
Abstract The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and $$\{\bar{1}011\}$$ { 1 ¯ 011 } . In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a $$\{\bar{1}011\}$$ { 1 ¯ 011 } , clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface $$\{\bar{1}011\}$$ { 1 ¯ 011 } is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich–Schwoebel barriers converge as the step height is three atomic layers or thicker. Adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism. |
| format |
article |
| author |
Haijian Chu Hanchen Huang Jian Wang |
| author_facet |
Haijian Chu Hanchen Huang Jian Wang |
| author_sort |
Haijian Chu |
| title |
Clustering on Magnesium Surfaces – Formation and Diffusion Energies |
| title_short |
Clustering on Magnesium Surfaces – Formation and Diffusion Energies |
| title_full |
Clustering on Magnesium Surfaces – Formation and Diffusion Energies |
| title_fullStr |
Clustering on Magnesium Surfaces – Formation and Diffusion Energies |
| title_full_unstemmed |
Clustering on Magnesium Surfaces – Formation and Diffusion Energies |
| title_sort |
clustering on magnesium surfaces – formation and diffusion energies |
| publisher |
Nature Portfolio |
| publishDate |
2017 |
| url |
https://doaj.org/article/1ca9170762c040d7818fc415d99d4bdb |
| work_keys_str_mv |
AT haijianchu clusteringonmagnesiumsurfacesformationanddiffusionenergies AT hanchenhuang clusteringonmagnesiumsurfacesformationanddiffusionenergies AT jianwang clusteringonmagnesiumsurfacesformationanddiffusionenergies |
| _version_ |
1718394853242437632 |