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

中文翻译：

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在简单的过冷液体中结晶时局部键序的作用

摘要

在两个不同的过冷液相点对N = 80 000 Lennard-Jones粒子的65个系统进行的大规模分子动力学模拟显示，过冷态包含粒子的空间异质分布子域，其键序比平均键序高得多。过冷的液体。结晶开始于这样的区域，该区域对于过冷状态具有相对较高的六倍键序，而对于fcc晶态则具有较低的键序，并且结晶由关键原子核中所有粒子的原子核引发。具有比FCC晶体低得多的键序。N的临界核≈70个粒子被数百个具有相对较高的过冷液相键序的粒子包围，并且其中许多粒子与临界核中的晶体有序粒子对齐。结晶非常快，并由具有相对高的液体键序的过冷区域的快速生长来支持。晶化为fcc晶体，但大部分晶化表现出多晶子域的五倍排列，主要具有fcc晶序和hcp晶体的迹象。

图形概要