Toxvaerd Søren
DNRF Center "Glass and Time," IMFUFA, Department of Sciences, Roskilde University, Postbox 260, DK-4000 Roskilde, Denmark.
Phys Rev E. 2021 Feb;103(2-1):022611. doi: 10.1103/PhysRevE.103.022611.
Molecular dynamics simulations of crystallization in a supercooled liquid of Lennard-Jones particles with different range of attractions shows that the inclusion of the attractive forces from the first, second, and third coordination shell increases the trend to crystallize systematic. The bond order Q_{6} in the supercooled liquid is heterogeneously distributed with clusters of particles with relative high bond order for a supercooled liquid, and a systematic increase of the extent of heterogeneity with increasing range of attractions. The onset of crystallization appears in such a cluster, which together explains the attractive forces influence on crystallization. The mean-square displacement and self-diffusion constant exhibit the same dependence on the range of attractions in the dynamics and shows, that the attractive forces and the range of the forces plays an important role for bond ordering, diffusion, and crystallization.
对具有不同吸引力范围的 Lennard-Jones 粒子过冷液体中的结晶过程进行分子动力学模拟表明,包含来自第一、第二和第三配位壳层的吸引力会系统性地增加结晶趋势。过冷液体中的键序 Q₆ 呈非均匀分布,存在具有相对较高键序的粒子簇,且随着吸引力范围的增加,非均匀程度会系统性增加。结晶起始于这样的一个簇,这共同解释了吸引力对结晶的影响。均方位移和自扩散常数在动力学中对吸引力范围表现出相同的依赖性,这表明吸引力及其作用范围对键序、扩散和结晶起着重要作用。