Frank Smallenburg, Laura Filion, Matthieu Marechal, Marjolein Dijkstra
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 ~6.4% near bulk coexistence. Additionally, we find that the positional order of the crystal phase is maximized for a relatively large vacancy concentration. Furthermore, we show that the vacancies are delocalized and therefore hard to detect.
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http://arxiv.org/abs/1111.3466
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