Dynamics of phase changes and melting of Pd7 clusters


Karabacak M., Özçelik S. , Güvenç Z. B.

Acta Physica Slovaca, cilt.54, ss.233-243, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 54
  • Basım Tarihi: 2004
  • Dergi Adı: Acta Physica Slovaca
  • Sayfa Sayıları: ss.233-243

Özet

We have obtained the stable geometrical structures, energetics, melting behaviors and phase changes of Pd7 clusters by using molecular dynamics and thermal quenching simulations. Cohesion of the clusters is modeled by an embedded-atom potential, which contains manybody atomic interactions. Isomers' energy-spectrum-width and their sampling probabilities are calculated. Melting phenomenon of a cluster is described in terms of relative root-meansquare bond-length fluctuations, and of behavior of the specific heats. The transition region from solid- to liquid-like phases is investigated, and the melting temperature of the cluster is estimated. Minimum energy pathways for the phase changes among the isomers of the Pd7 are determined. © Institute of Physics, SAS, Bratislava, Slovakia.