Negative thermal expansivity of ice: comparison of the monatomic mw model with the all-atom TIP4P/2005 water model

Muhammad Mahfuzh Huda, Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

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    1 Citation (Scopus)

    Abstract

    We calculate the thermal expansivity of ice I for the monatomic mW model using the quasi-harmonic approximation. It is found that the original mW model is unable to reproduce the negative thermal expansivity experimentally observed at low temperatures. A simple prescription is proposed to recover the negative thermal expansion by re-adjusting the so-called tetrahedrality parameter, _. We investigate the relation between the _ value and the Grüneisen parameter to explain the origin of negative thermal expansion in the mW model and compare it with an all-atom water model that allows the examination of the e ect of the rotational motions on the volume of ice.

    Original languageEnglish
    Article number248
    JournalCrystals
    Volume9
    Issue number5
    DOIs
    Publication statusPublished - May 2019

    Keywords

    • Grüneisen parameter
    • Negative thermal expansivity
    • mW model

    ASJC Scopus subject areas

    • Chemical Engineering(all)
    • Materials Science(all)
    • Condensed Matter Physics
    • Inorganic Chemistry

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