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Thermodynamics and kinetics of melting and growth of crystalline silicon clusters

机译:晶体硅团簇熔化和生长的热力学和动力学

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摘要

Molecular-dynamics (MD) simulations and the Stillinger-Weber three-body potential are used to study the growth and stability of silicon clusters of diameters from 2 to 5 nm embedded in the melt. Our simulations show that the melting temperature of such nano-clusters is lower than the bulk melting temperature by an amount proportional to the inverse of the cluster size. We also show that the nature of the kinetics of such small Si clusters is essentially the same as that of the homoepitaxial growth. In particular, we show that the mobility of the highly-curved crystal-liquid interface is controlled by diffusion in the adjacent melt, and is characterized by the same activation energy.
机译:分子动力学(MD)模拟和Stillinger-Weber三体电势用于研究嵌入熔体中的直径为2至5 nm的硅簇的生长和稳定性。我们的模拟表明,此类纳米团簇的熔融温度比本体熔融温度低,其量与团簇尺寸的倒数成比例。我们还表明,这种小的Si团簇的动力学性质与同质外延生长的性质基本相同。特别地,我们表明,高度弯曲的晶体-液体界面的迁移率受相邻熔体中扩散的控制,并具有相同的活化能。

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