Phase coexistence of cluster crystals: Beyond the gibbs phase rule
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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.
Published Version (Please cite this version)10.1103/PhysRevLett.99.235702
Publication InfoMladek, BM; Charbonneau, Patrick; & Frenkel, D (2007). Phase coexistence of cluster crystals: Beyond the gibbs phase rule. Physical Review Letters, 99(23). 10.1103/PhysRevLett.99.235702. Retrieved from http://hdl.handle.net/10161/12589.
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Associate 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.