التفاصيل البيبلوغرافية
| العنوان: |
On the effect of relative stabilities of FCC-like and HCP-like atoms on structure of FCC silver nanoclusters. |
| المؤلفون: |
Settem, Manoj1 mm17d005@smail.iitm.ac.in, Islam, Mahabul1,2, Kanjarla, Anand Krishna1 kanjarla@iitm.ac.in |
| المصدر: |
Computational Materials Science. Jun2018, Vol. 148, p266-271. 6p. |
| مصطلحات موضوعية: |
*ATOMS, *MOLECULAR dynamics, *THERMAL stability, *X-ray diffraction, *CRYSTAL structure, *PARAMETERIZATION |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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