Entropy Multiparticle Correlation Expansion for a Crystal

Entropy (Basel). 2020 Sep 13;22(9):1024. doi: 10.3390/e22091024.

Abstract

As first shown by H. S. Green in 1952, the entropy of a classical fluid of identical particles can be written as a sum of many-particle contributions, each of them being a distinctive functional of all spatial distribution functions up to a given order. By revisiting the combinatorial derivation of the entropy formula, we argue that a similar correlation expansion holds for the entropy of a crystalline system. We discuss how one- and two-body entropies scale with the size of the crystal, and provide fresh numerical data to check the expectation, grounded in theoretical arguments, that both entropies are extensive quantities.

Keywords: entropy multiparticle correlation expansion; one- and two-body density functions; one- and two-body entropy.