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Updated: Nov 23, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Strain-induced packing transition of Ih Cun@Ag55-n(n=0, 1, 13, 43) clusters from atomic simulations
Jinhan Liu1,2, Lin Zhang1,3,2
1Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang 110819, China.
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) Cun@Ag55-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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