On the realizability of pair correlation functions

O. U. Uche, F. H. Stillinger, Salvatore Torquato

Research output: Contribution to journalArticle

28 Scopus citations

Abstract

The pair correlation function g2(r) provides a basic geometric descriptor for many-particle systems. It must obey two necessary conditions: (i) non-negativity for all distances r, and (ii) non-negativity of its associated structure factor S(k) for all k. Here we utilize an improved stochastic construction algorithm for particle configurations to establish conditions in which (i) and (ii) are also sufficient, i.e., g2(r) is in fact realizable. Two types of target pair correlation functions have been investigated in one, two, and three dimensions for hard-core particles, specifically a unit step function, and a contact δ plus step pair correlation function. Results indicate that the former target function is realizable up to a terminal density set by necessary condition (ii), at which the particle core packing fraction equals 2-d in d dimensions. Furthermore, results are consistent with the proposition that for d>1 the contact δ plus step function is realizable up to a terminal density due to condition (ii) at which the packing fraction of cores is (d+2)/2d+1 [Torquato and Stillinger, J. Phys. Chem. B 106 (2000) 8354, 11406].

Original languageEnglish (US)
Pages (from-to)21-36
Number of pages16
JournalPhysica A: Statistical Mechanics and its Applications
Volume360
Issue number1
DOIs
StatePublished - Jan 15 2006

All Science Journal Classification (ASJC) codes

  • Statistics and Probability
  • Condensed Matter Physics

Keywords

  • Hard spheres and disks
  • Pair correlation function
  • Realizability

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