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首页> 外文期刊>The European physical journal, D. Atomic, molecular, and optical physics >Molecular dynamics simulations of the melting of KCl nanoparticles
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Molecular dynamics simulations of the melting of KCl nanoparticles

机译：KCl纳米粒子熔化的分子动力学模拟

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摘要

Molecular dynamics (MD) simulations are used to investigate the thermodynamic properties and structural changes of KCl spherical nanoparticles at various sizes (1064, 1736, 2800, 3648, 4224 and 5832 ions) upon heating. The melting temperature is dependent on both the size and shape of KCl models, and the behaviour of the first order phase transition is also found in the present work. The surface melting found here is different from the melting phenomena of KCl models or other alkali halides studied in the past. In the premelting stage, a mixed phase containing liquid and solid ions covers the surface of nanoparticles. The only peak of heat capacity spreads out a significant segment of temperature, probably exhibiting both heterogeneous melting on the surface and homogeneous melting in the core. The coexistence of two melting mechanisms, homogeneous and heterogeneous ones, in our model is unlike those considered previously. We also found that the critical Lindemann ratio of the KCl nanoparticle becomes much more stable when the size of the nanoparticle is of the order of thousands of ions. A picture of the structural evolution upon heating is studied in more detail via the radial distribution function (RDF) and coordination numbers. Our results are in a good agreement with previous MD simulations and experimental observations.
机译：分子动力学（MD）模拟用于研究加热后各种尺寸（1064、1736、2800、3648、4224和5832离子）的KCl球形纳米颗粒的热力学性质和结构变化。熔化温度取决于KCl模型的大小和形状，并且在当前工作中也发现了一阶相变的行为。在此发现的表面熔融与过去研究的KCl模型或其他碱金属卤化物的熔融现象不同。在预熔融阶段，包含液体和固体离子的混合相覆盖纳米颗粒的表面。热容的唯一峰值散布了很大的温度范围，可能既表现出表面上的异质融化，又表现出芯部中的均质融化。在我们的模型中，两种熔化机制（均质和异质）的共存与之前考虑的不同。我们还发现，当纳米颗粒的尺寸约为数千个离子时，KCl纳米颗粒的临界Lindemann比变得更加稳定。通过径向分布函数（RDF）和配位数更详细地研究了加热时的结构演变图。我们的结果与以前的医学博士模拟和实验观察非常吻合。

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