Configurational energetics in ice Ih probed by Compton scattering

K. Nygård, M. Hakala, S. Manninen, M. Itou, Y. Sakurai, K. Hämäläinen

    Research output: Contribution to journalArticleScientificpeer-review

    Abstract

    Temperature-induced changes in the ground-state electron momentum density of polycrystalline ice Ih are studied with high accuracy by Compton scattering utilizing synchrotron radiation. A unique feasibility of the technique to provide direct experimental information on configurational enthalpies and heat capacities is demonstrated. The configurational enthalpy, obtained with an accuracy of 1.5 meV, evolves linearly with temperature above T=100 K. Consequently the configurational heat capacity is found to be constant, c(p)(config)=(0.44 +/- 0.11) J g(-1) K-1, in this temperature regime. Obtaining these quantities experimentally is fundamentally important for evaluating the accuracy of molecular-dynamics simulations schemes.
    Original languageEnglish
    JournalPhysical Review Letters
    Volume99
    Issue number19
    Pages (from-to)197401
    Number of pages4
    ISSN0031-9007
    DOIs
    Publication statusPublished - 2007
    MoE publication typeA1 Journal article-refereed

    Fields of Science

    • 114 Physical sciences

    Cite this

    Nygård, K. ; Hakala, M. ; Manninen, S. ; Itou, M. ; Sakurai, Y. ; Hämäläinen, K. / Configurational energetics in ice Ih probed by Compton scattering. In: Physical Review Letters. 2007 ; Vol. 99, No. 19. pp. 197401.
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    abstract = "Temperature-induced changes in the ground-state electron momentum density of polycrystalline ice Ih are studied with high accuracy by Compton scattering utilizing synchrotron radiation. A unique feasibility of the technique to provide direct experimental information on configurational enthalpies and heat capacities is demonstrated. The configurational enthalpy, obtained with an accuracy of 1.5 meV, evolves linearly with temperature above T=100 K. Consequently the configurational heat capacity is found to be constant, c(p)(config)=(0.44 +/- 0.11) J g(-1) K-1, in this temperature regime. Obtaining these quantities experimentally is fundamentally important for evaluating the accuracy of molecular-dynamics simulations schemes.",
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    Configurational energetics in ice Ih probed by Compton scattering. / Nygård, K.; Hakala, M.; Manninen, S.; Itou, M.; Sakurai, Y.; Hämäläinen, K.

    In: Physical Review Letters, Vol. 99, No. 19, 2007, p. 197401.

    Research output: Contribution to journalArticleScientificpeer-review

    TY - JOUR

    T1 - Configurational energetics in ice Ih probed by Compton scattering

    AU - Nygård, K.

    AU - Hakala, M.

    AU - Manninen, S.

    AU - Itou, M.

    AU - Sakurai, Y.

    AU - Hämäläinen, K.

    PY - 2007

    Y1 - 2007

    N2 - Temperature-induced changes in the ground-state electron momentum density of polycrystalline ice Ih are studied with high accuracy by Compton scattering utilizing synchrotron radiation. A unique feasibility of the technique to provide direct experimental information on configurational enthalpies and heat capacities is demonstrated. The configurational enthalpy, obtained with an accuracy of 1.5 meV, evolves linearly with temperature above T=100 K. Consequently the configurational heat capacity is found to be constant, c(p)(config)=(0.44 +/- 0.11) J g(-1) K-1, in this temperature regime. Obtaining these quantities experimentally is fundamentally important for evaluating the accuracy of molecular-dynamics simulations schemes.

    AB - Temperature-induced changes in the ground-state electron momentum density of polycrystalline ice Ih are studied with high accuracy by Compton scattering utilizing synchrotron radiation. A unique feasibility of the technique to provide direct experimental information on configurational enthalpies and heat capacities is demonstrated. The configurational enthalpy, obtained with an accuracy of 1.5 meV, evolves linearly with temperature above T=100 K. Consequently the configurational heat capacity is found to be constant, c(p)(config)=(0.44 +/- 0.11) J g(-1) K-1, in this temperature regime. Obtaining these quantities experimentally is fundamentally important for evaluating the accuracy of molecular-dynamics simulations schemes.

    KW - 114 Physical sciences

    U2 - 10.1103/PhysRevLett.99.197401

    DO - 10.1103/PhysRevLett.99.197401

    M3 - Article

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    SP - 197401

    JO - Physical Review Letters

    JF - Physical Review Letters

    SN - 0031-9007

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