• Media type: E-Article
  • Title: The characteristic crystallographic element norm: A descriptor of local structure in atomistic and particulate systems
  • Contributor: Karayiannis, Nikos Ch.; Foteinopoulou, Katerina; Laso, Manuel
  • imprint: AIP Publishing, 2009
  • Published in: The Journal of Chemical Physics
  • Language: English
  • DOI: 10.1063/1.3077294
  • ISSN: 0021-9606; 1089-7690
  • Keywords: Physical and Theoretical Chemistry ; General Physics and Astronomy
  • Origination:
  • Footnote:
  • Description: <jats:p>We introduce the characteristic crystallographic element (CCE) norm as a powerful descriptor of local structure in atomistic and particulate systems. The CCE-norm is sensitive both to radial and orientational deviations from perfect local order. Unlike other measures of local order, the CCE-norm decreases monotonically with increasing order, is zero for a perfectly ordered environment, and is strictly discriminating among different, competing crystal structures in imperfectly ordered systems. The CCE-norm descriptor can be used as a sensitive, quantitative measure to detect and track changes in local order in atomistic and general particulate systems. In a specific example we show the ability of the CCE-norm to monitor the onset and evolution of order in an initially amorphous, densely packed assembly of hard-sphere chains generated through extensive Monte Carlo simulations [Phys. Rev. Lett. 100, 050602 (2008)].</jats:p>