The characteristic crystallographic element norm: A descriptor of local structure in atomistic and particulate systems

Abstract

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)]. © 2009 American Institute of Physics.