Phase coexistence of cluster crystals: Beyond the gibbs phase rule

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2007-12-07

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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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10.1103/PhysRevLett.99.235702

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Mladek, Bianca M, Patrick Charbonneau and Daan Frenkel (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.

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Scholars@Duke

Charbonneau

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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