Crystallization of hard spheres within ellipsoidal confinement

Using event-driven molecular dynamics simulations, we investigate the crystallization of hard spheres confined within ellipsoidal cavities and find that the curvature anisotropy of the confining boundary governs both nucleation and growth dynamics. Crystallization preferentially initiates at low-curvature regions and propagates inward. In prolate ellipsoids, multiple nuclei emerge along the equatorial plane and grow into several misoriented crystalline domains, whereas in oblate ellipsoids, crystallization starts at the poles and results in a nearly monocrystalline structure. The free energy of nucleation scales linearly with cluster size, reflecting a surface-dominated growth mechanism, and the free-energy…

• NN
  National Natural Science Foundation of China

  Award: 22303029
• NS
  Natural Science Foundation of Hunan Province

  Award: 2025JJ60015
• FR
  Fundamental Research Funds for the Central Universities