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Journals / Sakarya University Journal of Science / 2020 / Cilt: 24 Sayı: 3

Alloying Effect on the Local Atomic Pressures of Nanoclusters

Songül TARAN
Pages
501–510
Publication Date
2020-06-01
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Also, it was observed that adding a smaller atom at the central site of the icosahedral structure exhibits decreasing of core stress.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this study, simulations were performed to investigate local atomic pressures of icosahedral nanoclusters with 55 atoms.
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Key Findings & Data:Before analyzing the local atomic pressures, the best chemical ordering structures were obtained using Monte Carlo Basin-Hopping algorithm within Gupta potential.
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Conclusion & Impact:Also, it was observed that adding a smaller atom at the central site of the icosahedral structure exhibits decreasing of core stress.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:nanocluster · alloying · simulation

Abstract

In this study, simulations were performed to investigate local atomic pressures of icosahedral nanoclusters with 55 atoms. Before analyzing the local atomic pressures, the best chemical ordering structures were obtained using Monte Carlo Basin-Hopping algorithm within Gupta potential. Binary and ternary alloying effect on the local atomic pressures of mono, binary and ternary nanoclusters formed by Cu, Ag and Pt atoms was investigated in detail. It was obtained that adding one atom of second alloying metal in pure nanoclusters and also third alloying metal in binary nanoalloys can change the local atomic pressure due to locating tendency in the icosahedral structure. Also, it was observed that adding a smaller atom at the central site of the icosahedral structure exhibits decreasing of core stress.

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Cite This Article

TARAN, S. (2020). Alloying Effect on the Local Atomic Pressures of Nanoclusters. Sakarya University Journal of Science, Cilt: 24 Sayı: 3, 501–510. https://ajindex.com/articles/941914

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References (18)

  1. F. Baletto and R. Ferrando, “Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects,” Rev. Mod. Phys., vol. 77, no. 1, pp. 371–423, 2005
  2. R. Ismail, “Theoretical studies of free and supported nanoalloy clusters,” 2013
  3. R. Johnson, Atomic and Molecular Clusters. 2014
  4. R. Ferrando, J. Jellinek, and R. L. Johnston, “Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles,” Chem. Rev., vol. 108, no. 3, pp. 845–910, 2008
  5. R. Ferrando, “Determining the equilibrium structures of nanoalloys by computational methods,” J. Nanoparticle Res., vol. 20, p. 179, 2018
  6. R. Ferrando, Structure and properties of nanoalloys. Elsevier, 2016
  7. T. P. Martin, “Shells of atoms,” Phys. Rep., vol. 273, pp. 199–241, 1996
  8. R. Ferrando, “Symmetry breaking and morphological instabilities in core-shell metallic nanoparticles,” J. Phys. Condens. Matter, vol. 27, p. 013003, 2015
  9. D. Bochicchio and R. Ferrando, “Morphological instability of core-shell metallic nanoparticles,” Phys. Rev. B - Condens. Matter Mater. Phys., vol. 87, no. 16, p. 165435, 2013
  10. T. X. Li, Y. L. Ji, S. W. Yu, and G. H. Wang, “Melting properties of noble metal clusters,” Solid State Commun., vol. 116, no. 10, pp. 547–550, 2000
  11. C. Mottet, G. Rossi, F. Baletto, and R. Ferrando, “Single impurity effect on the melting of nanoclusters,” Phys. Rev. Lett., vol. 95, no. 3, p. 035501, 2005
  12. D. Cheng and D. Cao, “Ternary alloying effect on the melting of metal clusters,” Eur. Phys. J. B, vol. 66, no. 1, pp. 17–23, 2008
  13. M. Zhang and R. Fournier, “Structure of 55-atom bimetallic clusters,” J. Mol. Struct. THEOCHEM, vol. 762, no. 1–3, pp. 49–56, 2006
  14. R. P. Gupta, “Lattice relaxation at a metal surface,” Phys. Rev. B, vol. 23, no. 12, p. 626, 1981
  15. V. Rosato, M. Guillope, and B. Legrand, “Thermodynamical and structural properties of f.c.c. transition metals using a simple tight-binding model,” Philos. Mag. A, vol. 59, no. 2, pp. 321–336, 1989
  16. S. Taran, A. K. Garip, and H. Arslan, “Theoretical study of the structures and chemical ordering of CoPd nanoalloys supported on MgO(001),” Int. J. Mod. Phys. C, vol. 27, no. 12, p. 1650146, 2016
  17. H. Arslan, A. K. Garip, and S. Taran, “A molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloys,” J. Nanoparticle Res., vol. 21, no. 6, p. 130, 2019
  18. H. Arslan, A. K. Garip, and R. L. Johnston, “Theoretical study of the structures and