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arXiv · 1101.5941

Free-energy functional for freezing transitions: Hard sphere systems freezing into crystalline and amorphous structures

Swarn Lata Singh·Atul S. Bharadwaj·Yashwant Singh
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Abstract

A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous structures. The freezing parameters for fluid-crystal transition have been found to be in very good agreement with the results found from simulations. We considered amorphous structures found from the molecular dynamics simulations at packing fractions $\eta$ lower than the glass close packing fraction $\eta_{J}$ and investigated their stability compared to that of a homogeneous fluid. The existence of free-energy minimum corresponding to a density distribution of overlapping Gaussians centered around an amorphous lattice depicts the deeply supercooled state with a heterogeneous density profile.

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Swarn Lata Singh, Atul S. Bharadwaj, Yashwant Singh. 2011-01-31. Free-energy functional for freezing transitions: Hard sphere systems freezing into crystalline and amorphous structures. https://doi.org/10.1103/physreve.83.051506

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