Formation of binary cluster crystals by ultrasoft particles
Vanessa Schweidler, Felix Tscharnutter, and Gerhard Kahl
Phys. Rev. Research 8, 033259 (2026) - Published 1 September, 2026
We provide, to our knowledge, first and unambiguous evidence of the existence of cluster crystals formed by a binary mixture of ultrasoft, cluster-forming particles. In an effort to reduce the high dimensionality of the parameter space of binary mixtures, we have restricted ourselves to a symmetric, equimolar system, introducing as the pivotal parameter the scaling factor that characterizes the cross interaction. Our investigations are based on a commonly used model for ultrasoft particles and on classical density functional theory, which, within a mean-field framework, allows for mixed clusters composed of particles of both species. Minimizing the free energy functional predicts three competing cluster crystal structures, namely, a bcc and a tetragonal lattice that reduces under certain conditions to an fcc lattice. The emerging phase diagram is rather intricate, but is well understood in terms of an energetic competition between the two sublattices. Complementary molecular dynamics simulations confirm the stability of the predicted structures and allow to trace the particles in their migration processes through the crystal.




