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Abstract
We show how to generalize the latticeswitch Monte Carlo method to calculate the phase diagram of a binary system. A global coordinate transformation is combined with a modification of particle diameters, enabling the multicomponent system in question to be explored and directly compared to a suitable reference state in a single Monte Carlo simulation. We use the method to evaluate the free energies of binary hardsphere crystals. Calculations at moderate size ratios alpha=0.58 and 0.73 are in agreement with previous results, and confirm AB2 and AB13 as stable structures. We also find that the AB(CsCl) structure is not entropically stable at the size ratio and volume where it has been reported experimentally, and therefore that those observations cannot be explained by packing effects alone.
Original language  English 

Article number  066703 
Pages (fromto)   
Number of pages  10 
Journal  Physical Review E  Statistical, Nonlinear and Soft Matter Physics 
Volume  76 
Issue number  6 
DOIs  
Publication status  Published  Dec 2007 
Keywords
 DENSITYFUNCTIONAL THEORY
 CLOSEPACKED STRUCTURES
 2 DIFFERENT SIZES
 MOLECULARDYNAMICS
 SOLIDSOLUTIONS
 COMPUTERSIMULATION
 PHASE COEXISTENCE
 FREEENERGY
 MIXTURES
 SUPERLATTICE
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 2 Finished

Edinbugrh Soft Matter and Statistical Physics Programme Grant Renewal
Cates, M., Poon, W., Ackland, G., Clegg, P., Evans, M., MacPhee, C. & Marenduzzo, D.
1/10/07 → 31/03/12
Project: Research

Edinburgh Soft Matter and Statistical Physics Group: Programme Grant
Cates, M., Ackland, G., Egelhaaf, S., Evans, M., Poon, W. & Pusey, P.
1/10/03 → 31/03/08
Project: Research