title: Vacancy-stabilized crystalline order in hard cubes.
abstract: We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a simple cubic crystal phase that is stabilized by a surprisingly large number of vacancies, reaching a net vacancy concentration of approximately 6.4% near bulk coexistence. Remarkably, we find that vacancies increase the positional order in the system. Finally, we show that the vacancies are delocalized and therefore hard to detect.
authors.affiliation: Soft Condensed Matter, Debye Institute for NanoMaterials Science, Utrecht University, 3584 CC Utrecht, The Netherlands.
authors.forename: Frank
authors.initials: F
authors.lastname: Smallenburg
authors.forename: Laura
authors.initials: L
authors.lastname: Filion
authors.forename: Matthieu
authors.initials: M
authors.lastname: Marechal
authors.forename: Marjolein
authors.initials: M
authors.lastname: Dijkstra