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首页> 外文期刊>Physica, B. Condensed Matter >Analysis of a Lennard-Jones fcc structure melting to the corresponding frozen liquid: Differences between the bulk and the surface
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Analysis of a Lennard-Jones fcc structure melting to the corresponding frozen liquid: Differences between the bulk and the surface

机译：Lennard-Jones fcc结构融化成相应的冷冻液体的分析：体积与表面之间的差异

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We computed a Lennard-Jones frozen liquid with a free surface using classical molecular dynamics. The structure factor curves on the free surface of this sample were calculated for different depths knowing that we have periodic boundary conditions on the other parts of the sample. The resulting structure factor curves show an horizontal shift of their first peak depending on how deep in the sample the curves are computed. We analyze our resulting curves in the light of spatial correlation functions during melting. The conclusion is that the differences between bulk and surface are quite small during melting and that at the end of melting, only the very surface happens to be less dense than the bulk. This result is intrinsic to the shape of the Lennard-Jones potential and does not depend on any other parameter.
机译：我们使用经典分子动力学计算了具有自由表面的Lennard-Jones冷冻液体。知道我们在样品的其他部分上具有周期性边界条件，就可以针对不同深度计算出该样品自由表面上的结构因子曲线。所得的结构因子曲线显示出其第一个峰的水平位移，具体取决于计算曲线在样品中的深度。我们根据熔化过程中的空间相关函数分析所得曲线。结论是，在熔化过程中，块体和表面之间的差异很小，而在熔化结束时，仅恰好表面的密度小于块体。该结果是Lennard-Jones势的形状所固有的，并且不依赖于任何其他参数。

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