Dependence of the configurational entropy on amorphous structures of a hard-sphere fluid

Dependence of the configurational entropy on amorphous structures of a hard-sphere fluid The free energy of a hard-sphere fluid for which the average energy is trivial signifies how its entropy changes with packing. The packing ηf at which the free energy of the crystalline state becomes lower than that of the disordered fluid state marks the freezing point. For packing fractions η>ηf of the hard-sphere fluid, we use the modified weighted density functional approximation to identify metastable free energy minima intermediate between uniform fluid and crystalline states. The distribution of the sharply localized density profiles, i.e., the inhomogeneous density field ρ(x) characterizing the metastable state is primarily described by a pair function gs(η/η0). η0 is a structural parameter such that for η=η0 the pair function is identical to that for the Bernal random structure. The configurational entropy Sc of the metastable hard-sphere fluid is calculated by subtracting the corresponding vibrational entropy from the total entropy. The extrapolated Sc vanishes as η→ηK and ηK is in agreement with other works. The dependence of ηK on the structural parameter η0 is obtained. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review E American Physical Society (APS)

Dependence of the configurational entropy on amorphous structures of a hard-sphere fluid

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Dependence of the configurational entropy on amorphous structures of a hard-sphere fluid

Abstract

The free energy of a hard-sphere fluid for which the average energy is trivial signifies how its entropy changes with packing. The packing ηf at which the free energy of the crystalline state becomes lower than that of the disordered fluid state marks the freezing point. For packing fractions η>ηf of the hard-sphere fluid, we use the modified weighted density functional approximation to identify metastable free energy minima intermediate between uniform fluid and crystalline states. The distribution of the sharply localized density profiles, i.e., the inhomogeneous density field ρ(x) characterizing the metastable state is primarily described by a pair function gs(η/η0). η0 is a structural parameter such that for η=η0 the pair function is identical to that for the Bernal random structure. The configurational entropy Sc of the metastable hard-sphere fluid is calculated by subtracting the corresponding vibrational entropy from the total entropy. The extrapolated Sc vanishes as η→ηK and ηK is in agreement with other works. The dependence of ηK on the structural parameter η0 is obtained.
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Publisher
The American Physical Society
Copyright
Copyright © ©2017 American Physical Society
ISSN
1539-3755
eISSN
550-2376
D.O.I.
10.1103/PhysRevE.96.012124
Publisher site
See Article on Publisher Site

Abstract

The free energy of a hard-sphere fluid for which the average energy is trivial signifies how its entropy changes with packing. The packing ηf at which the free energy of the crystalline state becomes lower than that of the disordered fluid state marks the freezing point. For packing fractions η>ηf of the hard-sphere fluid, we use the modified weighted density functional approximation to identify metastable free energy minima intermediate between uniform fluid and crystalline states. The distribution of the sharply localized density profiles, i.e., the inhomogeneous density field ρ(x) characterizing the metastable state is primarily described by a pair function gs(η/η0). η0 is a structural parameter such that for η=η0 the pair function is identical to that for the Bernal random structure. The configurational entropy Sc of the metastable hard-sphere fluid is calculated by subtracting the corresponding vibrational entropy from the total entropy. The extrapolated Sc vanishes as η→ηK and ηK is in agreement with other works. The dependence of ηK on the structural parameter η0 is obtained.

Journal

Physical Review EAmerican Physical Society (APS)

Published: Jul 12, 2017

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