Strain-induced packing transition of Ih Cu<sub>n</sub>@Ag<sub>55-n</sub>(n = 0, 1, 13, 43) clusters from atomic simulations

Jinhan Liu; Lin Zhang; Jinhan Liu; Lin Zhang

doi:10.3934/mbe.2020336

Mathematical Biosciences and Engineering

2020, Volume 17, Issue 6: 6390-6400. doi: 10.3934/mbe.2020336

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Strain-induced packing transition of Ih Cu_n@Ag_55-n(n = 0, 1, 13, 43) clusters from atomic simulations

Jinhan Liu ^1,3,
Lin Zhang ^{1,2,3
,
,}

1.
Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang 110819, China
2.
The State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, China
3.
School of Materials Science and Engineering, Northeastern University, Shenyang 110819, China

Received: 13 August 2020 Accepted: 02 September 2020 Published: 23 September 2020

Strain is of significance in packing transition, but the key structural information for metal nanoclusters is still limited. Atomic simulations using molecular dynamics (MD) were performed to explore the microscopic details of atomic packing transition in four icosahedral (Ih) Cu_n@Ag_55-n clusters without or with different number of Cu core atoms. Analytical tools were used to demonstrate the packing transition including internal energy per atom, shape factor, pair distribution functions, and atomic stress as well as cross-sectional images. The simulation results showed the differences of strain distribution between the surface and interior regions of these clusters at elevated temperature, which affected the transition temperatures of these four clusters. The increasing temperature resulted in strong tensile strain in the surfaces and Cu/Ag interfaces, which decreased the packing transition from Ih configuration as well as the shape changes.
- clusters,
- molecular dynamics,
- computer simulation,
- strain
Citation: Jinhan Liu, Lin Zhang. Strain-induced packing transition of Ih Cun@Ag55-n(n = 0, 1, 13, 43) clusters from atomic simulations[J]. Mathematical Biosciences and Engineering, 2020, 17(6): 6390-6400. doi: 10.3934/mbe.2020336

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Abstract

Strain is of significance in packing transition, but the key structural information for metal nanoclusters is still limited. Atomic simulations using molecular dynamics (MD) were performed to explore the microscopic details of atomic packing transition in four icosahedral (Ih) Cu_n@Ag_55-n clusters without or with different number of Cu core atoms. Analytical tools were used to demonstrate the packing transition including internal energy per atom, shape factor, pair distribution functions, and atomic stress as well as cross-sectional images. The simulation results showed the differences of strain distribution between the surface and interior regions of these clusters at elevated temperature, which affected the transition temperatures of these four clusters. The increasing temperature resulted in strong tensile strain in the surfaces and Cu/Ag interfaces, which decreased the packing transition from Ih configuration as well as the shape changes.

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