Phase coexistence of cluster crystals: Beyond the gibbs phase rule
Abstract
We report a study of the phase behavior of multiple-occupancy crystals through simulation.
We argue that in order to reproduce the equilibrium behavior of such crystals, it
is essential to treat the number of lattice sites as a constraining thermodynamic
variable. The resulting free-energy calculations thus differ considerably from schemes
used for single-occupancy lattices. Using our approach, we obtain the phase diagram
and the bulk modulus for a generalized exponential model that forms cluster crystals
at high densities. We compare the simulation results with existing theoretical predictions.
We also identify two types of density fluctuations that can lead to two sound modes
and evaluate the corresponding elastic constants. © 2007 The American Physical Society.
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https://hdl.handle.net/10161/12589Published Version (Please cite this version)
10.1103/PhysRevLett.99.235702Publication Info
Mladek, Bianca M; Charbonneau, Patrick; & Frenkel, Daan (2007). Phase coexistence of cluster crystals: Beyond the gibbs phase rule. Physical Review Letters, 99(23). 10.1103/PhysRevLett.99.235702. Retrieved from https://hdl.handle.net/10161/12589.This is constructed from limited available data and may be imprecise. To cite this
article, please review & use the official citation provided by the journal.
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Show full item recordScholars@Duke
Patrick Charbonneau
Professor of Chemistry
Professor Charbonneau studies soft matter. His work combines theory and simulation
to understand the glass problem, protein crystallization, microphase formation, and colloidal
assembly in external fields.

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