Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 109, Issue 44, Pages 17886-17890Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1211784109
Keywords
hard polyhedra; colloids; free energy
Categories
Funding
- Engineering and Physical Sciences Research Council, United Kingdom [EP/I001352/1]
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek
- SFB-TR6 program (project D3)
- EPSRC [EP/I001352/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/I001352/1] Funding Source: researchfish
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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.
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