Phase behavior of a family of truncated hard cubes

Anjan P. Gantapara, Joost de Graaf, Rene van Roij, Marjolein Dijkstra

Research output: Contribution to journalArticlepeer-review

Abstract

In continuation of our work in Gantapara et al., [Phys. Rev. Lett. 111, 015501 (2013)], we investigate here the thermodynamic phase behavior of a family of truncated hard cubes, for which the shape evolves smoothly from a cube via a cuboctahedron to an octahedron. We used Monte Carlo simulations and free-energy calculations to establish the full phase diagram. This phase diagram exhibits a remarkable richness in crystal and mesophase structures, depending sensitively on the precise particle shape. In addition, we examined in detail the nature of the plastic crystal (rotator) phases that appear for intermediate densities and levels of truncation. Our results allow us to probe the relation between phase behavior and building-block shape and to further the understanding of rotator phases. Furthermore, the phase diagram presented here should prove instrumental for guiding future experimental studies on similarly shaped nanoparticles and the creation of new materials. (C) 2015 AIP Publishing LLC.

Original languageEnglish
Article number054904
Number of pages16
JournalThe Journal of Chemical Physics
Volume142
Issue number5
DOIs
Publication statusPublished - 7 Feb 2015

Keywords

  • GOLD NANOPARTICLES
  • SHAPE CONTROL
  • NANOCUBES
  • SUPERLATTICES
  • NANOCRYSTALS
  • CRYSTALLINE
  • ASSEMBLIES
  • TETRAHEDRA
  • PACKINGS
  • NUCLEATION

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