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Academic Journal of Materials & Chemistry, 2023, 4(4); doi: 10.25236/AJMC.2023.040409.

Structural diagrams and thermodynamics relating to temperature and compositions of Ag561−nCun (n = 0-561) nanoalloys during cooling from atomic simulations


Yuanjiang Zhang1, Mingyuan Che1, Lin Zhang1,2

Corresponding Author:
Yuanjiang Zhang

1Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang, 110819, China

2School of Materials Science and Engineering, Northeastern University, Shenyang, 110819, China


The packing changes of Ag561-nCun (n = 0-561) nanoparticles during cooling were studied by molecular dynamics simulations at atomic scale. Structural diagrams as well as packing images presented liquid, disordered, and some ordered patterns. Pair distribution functions were used to characterize some typical structures. Potential energy and shape factors identified the transition’s temperature regime and the effect of cooling on the shape’s changes of the alloyed particles. The simulation results show composition effect on the transition temperatures and complex structural patterns. For these Cu-Ag nanoalloys, which contain small amount of Cu or Ag atoms, they show alternating FCC and icosahedral packing patterns at low temperatures, and core-shell configurations prefer to occur in the Cu-rich particles, where the Cu occupy the interior of the particles. Compositions and degree of orderliness in packing contribute to the entropy of the alloyed nanoparticles.


nanoalloys; molecular dynamics; entropy; atomic simulations

Cite This Paper

Yuanjiang Zhang, Mingyuan Che, Lin Zhang. Structural diagrams and thermodynamics relating to temperature and compositions of Ag561−nCun (n = 0-561) nanoalloys during cooling from atomic simulations. Academic Journal of Materials & Chemistry (2023) Vol. 4, Issue 4: 50-58. https://doi.org/10.25236/AJMC.2023.040409.


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