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On the effect of relative stabilities of FCC-like and HCP-like atoms on structure of FCC silver nanoclusters
Manoj Settem, Mahabul Islam,
Published in Elsevier B.V.
2018
Volume: 148
   
Pages: 266 - 271
Abstract
Freezing simulations of silver nanoclusters were carried out using molecular dynamics for two types of interatomic potentials - embedded atom method (EAM) potential and Gupta potential. In total, three interatomic potentials were used: two EAM potentials and one Gupta potential which differ in parameterization. The percentage of hcp-like atoms observed in the crystallized fcc nanoclusters and its correlation w.r.t the energy differences between fcc-like and hcp-like atoms were analysed. The results reveal that the percentage of hcp-like atoms is dependent not only on the magnitude of the energy difference but also on its local variation around the equilibrium interatomic distance. © 2018 Elsevier B.V.
About the journal
JournalData powered by TypesetComputational Materials Science
PublisherData powered by TypesetElsevier B.V.
Open AccessNo
Concepts (10)
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    Freezing
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    Molecular dynamics
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    Nanoclusters
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    Silver
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    EAM POTENTIAL
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    Energy differences
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    GUPTA POTENTIAL
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    HCP STACKING
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    SILVER NANOCLUSTERS
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    Atoms