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Homogeneous and heterogeneous melting behavior of bulk and nanometer-sized Cu systems: a numerical study

机译：块状和纳米级Cu系统的均相和非均相熔化行为：数值研究

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摘要

Molecular dynamics simulations have been used to investigate the solid–liquid transition of different Cu systems. These consisted of surface-free crystalline bulks and semi-crystals terminating with a free surface as well as of particles and wires with different shape and size in the mesoscale regime. The characteristic melting points of the various systems were attained by gradual heating starting from 300 K. Apart from surface-free bulk systems, where the phase transition at the limit of superheating is homogeneous, melting displays heterogeneous character. This is due to the existence of surface layers with structural and energetic properties different from the ones of bulk-like interior. Simulations point out a significant depression of both the melting point and latent heat of fusion for nanometer-sized systems respect to semi-crystals. Below the characteristic melting point, free surfaces are involved in pre-melting processes determining the formation of a solid–liquid interface. The onset of melting is related to the formation of a critical amount of lattice defects and this provides a common basis for the rationalization of homogeneous and heterogeneous melting processes despite their intrinsic differences.
机译：分子动力学模拟已用于研究不同Cu体系的固液转变。这些由无表面的晶体块和以自由表面终止的半晶体以及在中尺度范围内具有不同形状和大小的颗粒和金属丝组成。通过从300 K开始逐渐加热，可以达到各种系统的特征熔点。除了无表面的本体系统（在过热极限处的相变是均匀的）外，熔融显示出异质性。这是由于存在具有与块状内部不同的结构和能量特性的表面层。模拟指出，相对于半晶体，纳米尺寸系统的熔点和熔化潜热均显着降低。在特征熔点以下，自由表面会参与预熔融过程，从而确定固液界面的形成。熔化的开始与临界数量的晶格缺陷的形成有关，这为均质和异质熔化过程的合理化提供了共同基础，尽管它们之间存在本质差异。

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    《Journal of Materials Science》 |2007年第16期|6672-6683|共12页
  • 作者

    G. Manai; F. Delogu;

  • 作者单位

    Department of Physics Trinity College Dublin 2 Ireland;

    Dipartimento di Ingegneria Chimica e Materiali Università degli Studi di Cagliari piazza d’Armi 09123 Cagliari Italy;

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