Crystallization of silicon nanoclusters with inert gas temperature control

Junlei Zhao; Vidyadhar Singh; Panagiotis Grammatikopoulos; Cathal Cassidy; Kengo Aranishi; Mukhles Sowwan; Kai Nordlund; Flyura Djurabekova

doi:10.1103/PhysRevB.91.035419

Crystallization of silicon nanoclusters with inert gas temperature control

Junlei Zhao, Vidyadhar Singh, Panagiotis Grammatikopoulos, Cathal Cassidy, Kengo Aranishi, Mukhles Sowwan, Kai Nordlund, Flyura Djurabekova

Research output: Contribution to journal › Article › peer-review

40 Scopus citations

Abstract

We analyze the fundamental process of crystallization of silicon nanoclusters by means of molecular dynamics simulations, complemented by magnetron-sputter inert gas condensation, which was used to synthesize polycrystalline silicon nanoclusters with good size control. We utilize two well-established Si interatomic potentials: the Stillinger-Weber and the Tersoff III. Both the simulations and experiments show that upon cooling down by an Ar gas thermal bath, initially liquid, free-standing Si nanocluster can grow multiple crystal nuclei, which drive their transition into polycrystalline solid nanoclusters. The simulations allow detailed analysis of the mechanism, and show that the crystallization temperature is size-dependent and that the probability of crystalline phase nucleation depends on the highest temperature the cluster reaches during the initial condensation and the cooling rate after it.

Original language	English
Article number	035419
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	91
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevB.91.035419
State	Published - 15 Jan 2015
Externally published	Yes

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title = "Crystallization of silicon nanoclusters with inert gas temperature control",

abstract = "We analyze the fundamental process of crystallization of silicon nanoclusters by means of molecular dynamics simulations, complemented by magnetron-sputter inert gas condensation, which was used to synthesize polycrystalline silicon nanoclusters with good size control. We utilize two well-established Si interatomic potentials: the Stillinger-Weber and the Tersoff III. Both the simulations and experiments show that upon cooling down by an Ar gas thermal bath, initially liquid, free-standing Si nanocluster can grow multiple crystal nuclei, which drive their transition into polycrystalline solid nanoclusters. The simulations allow detailed analysis of the mechanism, and show that the crystallization temperature is size-dependent and that the probability of crystalline phase nucleation depends on the highest temperature the cluster reaches during the initial condensation and the cooling rate after it.",

author = "Junlei Zhao and Vidyadhar Singh and Panagiotis Grammatikopoulos and Cathal Cassidy and Kengo Aranishi and Mukhles Sowwan and Kai Nordlund and Flyura Djurabekova",

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AU - Zhao, Junlei

AU - Singh, Vidyadhar

AU - Grammatikopoulos, Panagiotis

AU - Cassidy, Cathal

AU - Aranishi, Kengo

AU - Sowwan, Mukhles

AU - Nordlund, Kai

AU - Djurabekova, Flyura

PY - 2015/1/15

Y1 - 2015/1/15

N2 - We analyze the fundamental process of crystallization of silicon nanoclusters by means of molecular dynamics simulations, complemented by magnetron-sputter inert gas condensation, which was used to synthesize polycrystalline silicon nanoclusters with good size control. We utilize two well-established Si interatomic potentials: the Stillinger-Weber and the Tersoff III. Both the simulations and experiments show that upon cooling down by an Ar gas thermal bath, initially liquid, free-standing Si nanocluster can grow multiple crystal nuclei, which drive their transition into polycrystalline solid nanoclusters. The simulations allow detailed analysis of the mechanism, and show that the crystallization temperature is size-dependent and that the probability of crystalline phase nucleation depends on the highest temperature the cluster reaches during the initial condensation and the cooling rate after it.

AB - We analyze the fundamental process of crystallization of silicon nanoclusters by means of molecular dynamics simulations, complemented by magnetron-sputter inert gas condensation, which was used to synthesize polycrystalline silicon nanoclusters with good size control. We utilize two well-established Si interatomic potentials: the Stillinger-Weber and the Tersoff III. Both the simulations and experiments show that upon cooling down by an Ar gas thermal bath, initially liquid, free-standing Si nanocluster can grow multiple crystal nuclei, which drive their transition into polycrystalline solid nanoclusters. The simulations allow detailed analysis of the mechanism, and show that the crystallization temperature is size-dependent and that the probability of crystalline phase nucleation depends on the highest temperature the cluster reaches during the initial condensation and the cooling rate after it.

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Crystallization of silicon nanoclusters with inert gas temperature control

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