title: Phase diagram and structural diversity of a family of truncated cubes: degenerate close-packed structures and vacancy-rich states.
abstract: Using Monte Carlo simulations and free-energy calculations, we determine the phase diagram of a family of truncated hard cubes, where the shape evolves smoothly from a cube via a cuboctahedron to an octahedron. A remarkable diversity in crystal phases and close-packed structures is found, including a fully degenerate crystal structure, several plastic crystals, as well as vacancy-stabilized crystal phases, all depending sensitively on the precise particle shape. Our results illustrate the intricate relation between phase behavior and building-block shape, and can guide future experimental studies on polyhedral-shaped nanoparticles.
authors.affiliation: Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands. A.P.Gantapara@uu.nl
authors.forename: Anjan P
authors.initials: AP
authors.lastname: Gantapara
authors.forename: Joost
authors.initials: J
authors.lastname: de Graaf
authors.forename: René
authors.initials: R
authors.lastname: van Roij
authors.forename: Marjolein
authors.initials: M
authors.lastname: Dijkstra