Local-order metric for condensed-phase environments

Fausto Martelli, Hsin Yu Ko, Erdal C. Oǧuz, Roberto Car

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that neighborhood and the corresponding distribution in a suitable reference system. The LOM takes a value tending to zero for completely disordered environments and tending to one for environments that perfectly match the reference. The site-averaged LOM and its standard deviation define two scalar order parameters, S and δS, that characterize with excellent resolution crystals, liquids, and amorphous materials. We show with molecular dynamics simulations that S, δS, and the LOM provide very insightful information in the study of structural transformations, such as those occurring when ice spontaneously nucleates from supercooled water or when a supercooled water sample becomes amorphous upon progressive cooling.

Original languageEnglish (US)
Article number064105
JournalPhysical Review B
Volume97
Issue number6
DOIs
StatePublished - Feb 12 2018

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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