Schebarchov D, Hendy S C
MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington, Wellington, New Zealand.
Phys Rev Lett. 2005 Sep 9;95(11):116101. doi: 10.1103/PhysRevLett.95.116101. Epub 2005 Sep 7.
We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415 atom Ni icosahedron. Prior to melting, the Ni cluster exhibits static solid-liquid phase coexistence. Initially, a partial icosahedral structure coexists with a partially wetting melt. However, at energies very close to the melting point the icosahedral structure is replaced by a truncated decahedral structure that is almost fully wet by the melt. This structure remains until the cluster fully melts. The transition appears to be driven by a preference for the melt to wet the decahedral structure.
我们利用分子动力学模拟为一个包含1415个原子的镍二十面体构建了一条微正则热曲线。在熔化之前，镍团簇呈现出静态的固液共存状态。起初，部分二十面体结构与部分浸润的熔体共存。然而，在非常接近熔点的能量下，二十面体结构被一个几乎完全被熔体浸润的截顶十面体结构所取代。这种结构一直保持到团簇完全熔化。这种转变似乎是由熔体对十面体结构的浸润偏好所驱动的。
