### Resumé

Originalsprog | Engelsk |
---|---|

Artikelnummer | 044104 |

Tidsskrift | Journal of Chemical Physics |

Vol/bind | 142 |

Udgave nummer | 4 |

ISSN | 0021-9606 |

DOI | |

Status | Udgivet - 22 jan. 2015 |

### Citer dette

*Journal of Chemical Physics*,

*142*(4), [044104]. https://doi.org/10.1063/1.4905955

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*Journal of Chemical Physics*, bind 142, nr. 4, 044104. https://doi.org/10.1063/1.4905955

**Computing the crystal growth rate by the interface pinning method.** / Pedersen, Ulf Rørbæk; Hummel, Felix; Dellago, Christoph.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer 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.

U2 - 10.1063/1.4905955

DO - 10.1063/1.4905955

M3 - Journal article

VL - 142

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

M1 - 044104

ER -