Vacancy-stabilized crystalline order in hard cubes.
basic_science · Level V
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- Record sourced from PubMed, PMID 23012241.
- Also identified by DOI 10.1073/pnas.1211784109 and PMC identifier 3497827.
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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.