DFT calculations reveal Gaussian density peaks in substitutional binary hard-sphere crystals but delocalized small-sphere profiles in interstitial ones, with large-large direct correlation functions dominated by vacancy concentration.
Filion ,\ title Self-assembly in colloidal hard-sphere systems ,\ http://hdl.handle.net/1874/192603 type Ph.\,D
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Density Profiles and Direct Correlation Functions from Density Functional Theory in Binary Hard-Sphere Crystals: Substitutional Solid and Interstitial Solid Solution
DFT calculations reveal Gaussian density peaks in substitutional binary hard-sphere crystals but delocalized small-sphere profiles in interstitial ones, with large-large direct correlation functions dominated by vacancy concentration.