Phase diagram of Hertzian spheres
Abstract
We report the phase diagram of interpenetrating Hertzian spheres. The Hertz potential is purely repulsive, bounded at zero separation, and decreases monotonically as a power law with exponent 5/2, vanishing at the overlapping threshold. This simple functional describes the elastic interaction of weakly deformable bodies and, therefore, it is a reliable physical model of soft macromolecules, like star polymers and globular micelles. Using thermodynamic integration and extensive Monte Carlo simulations, we computed accurate free energies of the fluid phase and a large number of crystal structures. For this, we defined a general primitive unit cell that allows for the simulation of any lattice. We found multiple re-entrant melting and first-order transitions between crystals with cubic, trigonal, tetragonal, and hexagonal symmetries.
Cite
@article{arxiv.0811.2227,
title = {Phase diagram of Hertzian spheres},
author = {Josep C. Pàmies and Angelo Cacciuto and Daan Frenkel},
journal= {arXiv preprint arXiv:0811.2227},
year = {2009}
}
Comments
The inset in Fig. 4 in the previous version had incorrect ordinate values. This has been corrected here. This mistake does not affect the remaining content of the article