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Molecular dynamics simulation of crystallization of liquid copper clusters

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Molecular dynamics simulation of crystallization of liquid copper clusters. / Valkealahti, S.; Manninen, M.

In: Journal of Physics Condensed Matter, Vol. 9, No. 20, 19.05.1997, p. 4041-4050.

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Valkealahti, S & Manninen, M 1997, 'Molecular dynamics simulation of crystallization of liquid copper clusters', Journal of Physics Condensed Matter, vol. 9, no. 20, pp. 4041-4050. https://doi.org/10.1088/0953-8984/9/20/004

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Valkealahti, S. ; Manninen, M. / Molecular dynamics simulation of crystallization of liquid copper clusters. In: Journal of Physics Condensed Matter. 1997 ; Vol. 9, No. 20. pp. 4041-4050.

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@article{bd69ab3fae7f497dba3dad2e56112bbb,
title = "Molecular dynamics simulation of crystallization of liquid copper clusters",
abstract = "Crystallization of liquid copper clusters of 13 to 4033 atoms has been studied using the effective-medium theory and molecular dynamics simulation methods. Small clusters with 13, 55, and 147 atoms are observed to crystallize directly to icosahedral structure, which is the most stable structure for copper clusters with less than 2000 atoms. Larger clusters crystallize to twinned fcc structures having typically three to five grains of fcc structure but no regular geometry. The solidification transition of a clusters is a fast internal process and is independent of external conditions. Regardless of the clusters size, the time taken to achieve crystallization to a twinned structure was less than 100 ps, and only the core of the cluster crystallizes during the transition. One third of the atoms, mainly on the surface area, remain liquid, but no reordering due to diffusion of the crystallized core was observed after the transition on a timescale of several nanoseconds.",
author = "S. Valkealahti and M. Manninen",
year = "1997",
month = "5",
day = "19",
doi = "10.1088/0953-8984/9/20/004",
language = "English",
volume = "9",
pages = "4041--4050",
journal = "Journal of Physics: Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing Ltd.",
number = "20",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Molecular dynamics simulation of crystallization of liquid copper clusters

AU - Valkealahti, S.

AU - Manninen, M.

PY - 1997/5/19

Y1 - 1997/5/19

N2 - Crystallization of liquid copper clusters of 13 to 4033 atoms has been studied using the effective-medium theory and molecular dynamics simulation methods. Small clusters with 13, 55, and 147 atoms are observed to crystallize directly to icosahedral structure, which is the most stable structure for copper clusters with less than 2000 atoms. Larger clusters crystallize to twinned fcc structures having typically three to five grains of fcc structure but no regular geometry. The solidification transition of a clusters is a fast internal process and is independent of external conditions. Regardless of the clusters size, the time taken to achieve crystallization to a twinned structure was less than 100 ps, and only the core of the cluster crystallizes during the transition. One third of the atoms, mainly on the surface area, remain liquid, but no reordering due to diffusion of the crystallized core was observed after the transition on a timescale of several nanoseconds.

AB - Crystallization of liquid copper clusters of 13 to 4033 atoms has been studied using the effective-medium theory and molecular dynamics simulation methods. Small clusters with 13, 55, and 147 atoms are observed to crystallize directly to icosahedral structure, which is the most stable structure for copper clusters with less than 2000 atoms. Larger clusters crystallize to twinned fcc structures having typically three to five grains of fcc structure but no regular geometry. The solidification transition of a clusters is a fast internal process and is independent of external conditions. Regardless of the clusters size, the time taken to achieve crystallization to a twinned structure was less than 100 ps, and only the core of the cluster crystallizes during the transition. One third of the atoms, mainly on the surface area, remain liquid, but no reordering due to diffusion of the crystallized core was observed after the transition on a timescale of several nanoseconds.

U2 - 10.1088/0953-8984/9/20/004

DO - 10.1088/0953-8984/9/20/004

M3 - Article

VL - 9

SP - 4041

EP - 4050

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

IS - 20

ER -