Density-based molecular dynamics study of melting in a finite-sized cluster:
Abhijat Vichare; D G Kanhere; Abhijat Vichare; Department of Physics, University of Pune, Pune 411 007, India; D G Kanhere; Department of Physics, University of Pune, Pune 411 007, India
Журнал:
Journal of Physics: Condensed Matter
Дата:
1998-04-20
Аннотация:
Ab initio molecular dynamical simulations have been performed to investigate the phenomenon of melting in a finite-size system, namely an cluster. Classical molecular dynamical simulations using Lennard-Jones potentials have shown that a coexistence region, where both solid-like and liquid-like behaviour is observed, exists over a range of total energy. Our density functional simulations on a metallic cluster aim at probing this coexistence region. Although our statistics is somewhat limited, we do find definite signatures of a coexistence region.
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