1. Vacancy-stabilized crystalline order in hard cubes.
- Author
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Smallenburg, Frank, Filion, Laura, Marechal, Matthieu, and Dijkstra, Marjolein
- Subjects
- *
CRYSTAL structure , *MOLECULAR dynamics , *MONTE Carlo method , *GIBBS' free energy , *PHASE transitions , *COLLOIDS - 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. [ABSTRACT FROM AUTHOR]
- Published
- 2012
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