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Entropy 2016, 18(1), 5; doi:10.3390/e18010005

Towards the Development of a Universal Expression for the Configurational Entropy of Mixing

Nuclear Material Department, GIA, GAATN, Bariloche Atomic Center, 8400 Bariloche, Río Negro, Argentina
Academic Editor: Deniz Gencaga
Received: 28 May 2015 / Revised: 12 August 2015 / Accepted: 2 September 2015 / Published: 31 December 2015
View Full-Text   |   Download PDF [2255 KB, uploaded 31 December 2015]   |  

Abstract

This work discusses the development of analytical expressions for the configurational entropy of different states of matter using a method based on the identification of the energy-independent complexes (clustering of atoms) in the system and the calculation of their corresponding probabilities. The example of short-range order (SRO) in Nb-H interstitial solid solution is used to illustrate the choice of the atomic complexes and their structural changes with H concentration, providing an alternative methodology to describe critical properties. The calculated critical composition of the miscibility gap is xc = 0.307, in remarkable agreement with the experimental value of xc ~ 0.31. The same methodology is applied to deduce the equation of state (EOS) of a hard sphere system. The EOS is suitable to describe the percolation thresholds and fulfills both the low and random close packing limits. The model, based on the partition of the space into Voronoi cells, can be applied to any off-lattice system, thus introducing the possibility of computing the configurational entropy of gases, liquids and glasses with the same level of accuracy. View Full-Text
Keywords: configurational entropy; analytical expressions; interstitial solid solutions; non-crystalline state of matter; equation of state; hard sphere system; percolation thresholds configurational entropy; analytical expressions; interstitial solid solutions; non-crystalline state of matter; equation of state; hard sphere system; percolation thresholds
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Garcés, J. Towards the Development of a Universal Expression for the Configurational Entropy of Mixing. Entropy 2016, 18, 5.

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