Abstract
Abstract: Large scale Molecular Dynamics simulations of 65 systems with N = 80 000 Lennard–Jones particles at two different supercooled liquid state points reveal, that the supercooled states contain spatially heterogeneous distributed subdomains of particles with significant higher bond-order than the mean bond-order in the supercooled liquid. The onset of the crystallization starts in such an area with relatively high six-fold bond-order for a supercooled state, but low bond-order for a fcc crystal state, and the crystallization is initiated by a nucleus where all particles in the critical nucleus have a significant lower bond-order than in a fcc crystal. The critical nucleus of N ≈ 70 particles is surrounded by many hundreds of particles with relatively high supercooled liquid bond-order and many of these particles are aligned with the crystal ordered particles in the critical nucleus. The crystallizations are very fast and supported by a fast growth of the supercooled areas with relative high liquid bond-order. The crystallizations are to fcc crystals, but a significant part of the crystallizations exhibit five-fold arrangements of polycrystalline subdomains mainly with fcc crystal order and sign of hcp crystallites. Graphical abstract: [Figure not available: see fulltext.].
Originalsprog | Engelsk |
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Artikelnummer | 202 |
Tidsskrift | European Physical Journal B |
Vol/bind | 93 |
Udgave nummer | 11 |
ISSN | 1434-6028 |
DOI | |
Status | Udgivet - 1 nov. 2020 |