Demixing cascades in cluster crystals

Nigel B. Wilding, Peter Sollich

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In a cluster crystal, each lattice site is occupied by multiple soft-core particles. As the number density is increased at zero temperature, a " cascade" of isostructural phase transitions can occur between states whose site occupancy differs by unity. For low but finite temperature, each of these transitions terminates in a critical point. Using tailored Monte Carlo simulation techniques, we have studied such demixing cascades in systems of soft particles interacting via potentials of the generalized exponential form u(r) = ε exp[-(r/σn )]. We have estimated the critical parameters of the first few transitions in the cascade as a function of the softness parameter n. The critical temperature and pressure exhibit non-monotonic behavior as n is varied, although the critical chemical potential remains monotonic. The trends for the pressure and chemical potential are confirmed by cell model calculations at zero temperature. As n → 2+, all the transitions that we have observed are preempted by melting although we cannot rule out that clustering transitions survive at high density.

Original languageEnglish
Article number094903
JournalJournal of Chemical Physics
Issue number9
Publication statusPublished - 7 Sept 2014


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