2007/06/03 by Hui Wang, Harvey Gould, W. Klein · 1 citation
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Anisotropy #Chemical physics #Chemistry #Classical nucleation theory #Condensed matter physics #Hexagonal lattice #Homogeneous #Impurity #Lattice (music) #Material Dynamics and Properties #Materials science #Nucleation #Optics #Phase (matter) #Physics #Spinodal #Spinodal decomposition #Surface energy #Theoretical and Computational Physics #Thermodynamics #Wetting #cond-mat.stat-mech #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1103/physreve.76.031604
published as Phys. Rev. E, 76, 031604, 2007 · 22 pages, 15 figures
arxiv created 2007/06/03 · openalex publication_date 2007/09/25 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The homogeneous and heterogeneous nucleation of a Lennard-Jones liquid is investigated using the umbrella sampling method. The free energy cost of forming a nucleating droplet is determined as a function of the quench depth, and the saddle point nature of the droplets is verified using an intervention technique. The structure and symmetry of the nucleating droplets are found for a range of temperatures. We find that for deep quenches the nucleating droplets become more anisotropic and diffuse with no well-defined core or surface. The environment of the nucleating droplets forms randomly stacked hexagonal planes. This behavior is consistent with a spinodal nucleation interpretation. We also find that the free energy barrier for heterogeneous nucleation is a minimum when the lattice spacing of the impurity equals the lattice spacing of the equilibrium crystalline phase. If the lattice spacing of the impurity is different, the crystal grows into the bulk instead of wetting the impurity.