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Local-order metric for condensed-phase environments

Author(s): Martelli, Fausto; Ko, Hsin-Yu; Oğuz, Erdal C; Car, Roberto

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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 𝛿⁢𝑆, that characterize with excellent resolution crystals, liquids, and amorphous materials. We show with molecular dynamics simulations that 𝑆, 𝛿⁢𝑆, 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.
Publication Date: 12-Feb-2018
Electronic Publication Date: 12-Feb-2018
Citation: Martelli, Fausto, Ko, Hsin-Yu, Oğuz, Erdal C, Car, Roberto. (Local-order metric for condensed-phase environments. Physical Review B, 97 (6), 10.1103/physrevb.97.064105
DOI: doi:10.1103/physrevb.97.064105
ISSN: 2469-9950
EISSN: 2469-9969
Language: en
Type of Material: Journal Article
Journal/Proceeding Title: Physical Review B
Version: Author's manuscript

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