Computing the crystal growth rate by the interface pinning method

Ulf Rørbæk Pedersen, Felix Hummel, Christoph Dellago

    Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

    Resumé

    An essential parameter for crystal growth is the kinetic coefficient given by the proportionality between supercooling and average growth velocity. Here, we show that this coefficient can be computed in a single equilibrium simulation using the interface pinning method where two-phase configurations are stabilized by adding a spring-like bias field coupling to an order-parameter that discriminates between the two phases. Crystal growth is a Smoluchowski process and the crystal growth rate can, therefore, be computed from the terminal exponential relaxation of the order parameter. The approach is investigated in detail for the Lennard-Jones model. We find that the kinetic coefficient scales as the inverse square-root of temperature along the high temperature part of the melting line. The practical usability of the method is demonstrated by computing the kinetic coefficient of the elements Na and Si from first principles. A generalized version of the method may be used for computing the rates of crystal nucleation or other rare events
    OriginalsprogEngelsk
    Artikelnummer044104
    TidsskriftJournal of Chemical Physics
    Vol/bind142
    Udgave nummer4
    ISSN0021-9606
    DOI
    StatusUdgivet - 22 jan. 2015

    Citer dette

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    abstract = "An essential parameter for crystal growth is the kinetic coefficient given by the proportionality between supercooling and average growth velocity. Here, we show that this coefficient can be computed in a single equilibrium simulation using the interface pinning method where two-phase configurations are stabilized by adding a spring-like bias field coupling to an order-parameter that discriminates between the two phases. Crystal growth is a Smoluchowski process and the crystal growth rate can, therefore, be computed from the terminal exponential relaxation of the order parameter. The approach is investigated in detail for the Lennard-Jones model. We find that the kinetic coefficient scales as the inverse square-root of temperature along the high temperature part of the melting line. The practical usability of the method is demonstrated by computing the kinetic coefficient of the elements Na and Si from first principles. A generalized version of the method may be used for computing the rates of crystal nucleation or other rare events.",
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    Computing the crystal growth rate by the interface pinning method. / Pedersen, Ulf Rørbæk; Hummel, Felix; Dellago, Christoph.

    I: Journal of Chemical Physics, Bind 142, Nr. 4, 044104, 22.01.2015.

    Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

    TY - JOUR

    T1 - Computing the crystal growth rate by the interface pinning method

    AU - Pedersen, Ulf Rørbæk

    AU - Hummel, Felix

    AU - Dellago, Christoph

    PY - 2015/1/22

    Y1 - 2015/1/22

    N2 - An essential parameter for crystal growth is the kinetic coefficient given by the proportionality between supercooling and average growth velocity. Here, we show that this coefficient can be computed in a single equilibrium simulation using the interface pinning method where two-phase configurations are stabilized by adding a spring-like bias field coupling to an order-parameter that discriminates between the two phases. Crystal growth is a Smoluchowski process and the crystal growth rate can, therefore, be computed from the terminal exponential relaxation of the order parameter. The approach is investigated in detail for the Lennard-Jones model. We find that the kinetic coefficient scales as the inverse square-root of temperature along the high temperature part of the melting line. The practical usability of the method is demonstrated by computing the kinetic coefficient of the elements Na and Si from first principles. A generalized version of the method may be used for computing the rates of crystal nucleation or other rare events.

    AB - An essential parameter for crystal growth is the kinetic coefficient given by the proportionality between supercooling and average growth velocity. Here, we show that this coefficient can be computed in a single equilibrium simulation using the interface pinning method where two-phase configurations are stabilized by adding a spring-like bias field coupling to an order-parameter that discriminates between the two phases. Crystal growth is a Smoluchowski process and the crystal growth rate can, therefore, be computed from the terminal exponential relaxation of the order parameter. The approach is investigated in detail for the Lennard-Jones model. We find that the kinetic coefficient scales as the inverse square-root of temperature along the high temperature part of the melting line. The practical usability of the method is demonstrated by computing the kinetic coefficient of the elements Na and Si from first principles. A generalized version of the method may be used for computing the rates of crystal nucleation or other rare events.

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    DO - 10.1063/1.4905955

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    JO - Journal of Chemical Physics

    JF - Journal of Chemical Physics

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