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首页> 外文期刊>Philosophical Magazine Letters >Structural evolution during crystal nucleation in supercooled liquids with icosahedral short-range order
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Structural evolution during crystal nucleation in supercooled liquids with icosahedral short-range order

机译：二十面体短程有序过冷液体晶体成核过程中的结构演化

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摘要

The structural evolution during crystal nueleation in supercooled Lennard-Jones liquids at a supercooling of 0.3 T_m (T_m is the melting temperature) has been studied by molecular dynamic simulations. The icosahedral clusters are observed to compete with crystalline clusters in space, and rearrange before crystal nueleation. Both the stable face-centered-cubic and hexagonal-close-packed (hcp) structures and metastable body-centered-cubic (bcc) structures nucleate simultaneously, resulting in the formation of an incomplete bcc meso-layer in the nuclei. The nuclei form twinned crystal with five-fold axes through a successive twinning process bounded by planes with hcp atoms.
机译：通过分子动力学模拟研究了过冷的Lennard-Jones液体在0.3 T_m（T_m是熔化温度）的过冷状态下晶体成核过程中的结构演化。观察到二十面体簇与空间中的晶体簇竞争，并在晶体成核之前重新排列。稳定的面心立方和六方密堆积（hcp）结构以及亚稳体心立方（bcc）结构同时成核，导致在核中形成不完整的bcc介观层。原子核通过由hcp原子的平面界定的连续孪生过程形成具有五倍轴的孪晶。

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