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

Swarn Lata Singh, Atul S. Bharadwaj, and Yashwant Singh

  • Department of Physics, Banaras Hindu University, Varanasi 221 005, India

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Phys. Rev. E 83, 051506 – Published 23 May, 2011

DOI: https://doi.org/10.1103/PhysRevE.83.051506

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 molecular dynamics simulations at packing fractions η lower than the glass close packing fraction ηJ and investigated their stability compared to that of a homogeneous fluid. The existence of a free-energy minimum corresponding to a density distribution of overlapping Gaussians centered around an amorphous lattice depicts a deeply supercooled state with a heterogeneous density profile.

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      Phys. Rev. E 83, 051506– Published 23 May, 2011
      • Received 31 January 2011

      ©2011 American Physical Society

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