Vacancy-stabilized crystalline order in hard cubes

F. Smallenburg; L.C. Filion; M.A.T. Marechal; M. Dijkstra

doi:10.1073/pnas.1211784109

Vacancy-stabilized crystalline order in hard cubes

F. Smallenburg, L.C. Filion, M.A.T. Marechal, M. Dijkstra

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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.

Original language	English
Pages (from-to)	17886-17890
Number of pages	8
Journal	Proceedings of the National Academy of Sciences of the United States of America
Volume	109
Issue number	44
DOIs	https://doi.org/10.1073/pnas.1211784109
Publication status	Published - 2012

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AB - 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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Vacancy-stabilized crystalline order in hard cubes

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