Freezing of Lennard-Jones fluid on a patterned substrate

HJ Zhang and SM Peng and L Mao and XS Zhou and JH Liang and CB Wan and J Zheng and X Ju, PHYSICAL REVIEW E, 89, 062410 (2014).

DOI: 10.1103/PhysRevE.89.062410

Using molecular dynamics simulations, we study freezing of Lennard-Jones particles at commensurate substrate with triangular pattern. Throughout the box particles freeze onto the substrate and form close-packed layers. For the moderately attractive substrates, an intermediate hexatic phase between liquid and crystal is detected in the first two layers where the hexatic-solid freezing process is continuous while, counterintuitively, the liquid-hexatic process is of first order. Moreover, we observe that liquid-hexatic and hexatic-solid transitions shift towards higher temperatures with the attraction strength increasing. By contrast, the liquid-hexatic transition shifts faster than the hexatic-solid process, significantly widening the temperature range of the hexatic phase. When this phenomenon appears, freezing in the bulk always proceeds through a first-order transition at the same temperature. In addition, changes in the average structural order (three-dimensional) of the layers indicate that freezing processes in layers near substrates seem to cost the structural order of the bulk particles in their vicinity, and an intermediate prestructural cloud of medium-ordered particles is always observed before the layering freezing.

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