Crystallization of Lennard-Jones liquids under dynamic compression: Heterogeneous and homogeneous nucleation

J Cai and MX Tang and XR Zhu and Y Cai and SN Luo, JOURNAL OF CHEMICAL PHYSICS, 147, 244501 (2017).

DOI: 10.1063/1.5010088

We investigate crystallization of Lennard-Jones liquids on substrates under dynamic compression with large-scale molecular dynamics simulations. The substrates examined include single crystals and bicrystals with different crystallographic orientations, and the loading paths include shock and quasi-isentropic loading. Microstructure is characterized with simulated x-ray diffraction and orientation mapping. For shock loading, only heterogeneous nucleation occurs at the simulation scales. Quasi-isentropic loading induces less heating and larger supercooling; as a result, heterogeneous nucleation occurs at low loading strengths, and both heterogeneous and homogeneous nucleation occur at high loading strengths, despite the crystalline substrates. Crystallization depends on the substrate structure (crystal orientation and grain boundary) and loading characteristics. Deformation may induce grain structure change (e.g., reorientation and twinning) of substrates and affect subsequent crystallization. Crystallization rate is anisotropic, inversely proportional to the cosine of the dihedral angle between the substrate plane and a main 111 growth plane. Published by AIP Publishing.

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