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Crystal structures of symmetric Lennard-Jones mixtures

Authors: Arnoud de Vooys; Hjalmar E. A. Huitema; Jan P. van der Eerden; Margot J. Vlot;

Crystal structures of symmetric Lennard-Jones mixtures

Abstract

Monte Carlo simulations of binary Lennard-Jones crystals with mole fraction x=0.5 are performed at constant temperature and pressure. In our symmetric model, the interactions between equal particles are the same (εDD=εLL and σDD=σLL). The interaction between D and L particles is changed by εDL=eεDD and σDL=sσDD. The parameters e and s represent interaction strength and distance, respectively, as deviations from the Lorentz–Berthelot mixing rules. Gibbs energies were calculated to determine the stable crystal structure as a function of e and s, separately. This resulted in demixing for e<0.93 and solid solutions for e>1, with a weak transition to a substitutionally ordered fcc at e>1.8. Variation of s resulted in various crystal structures: a CsCl structure for 0.8<s⩽0.95, NaCl structure for 0.6⩽s⩽0.8, ZnS structures with gradual transition to a double fcc structure for s<0.6. We conclude that small variations in the interactions between unlike particles in a mixture suffice to change the crystal structure completely.

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
22
Average
Top 10%
Average
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