Molecular-dynamics simulation of structural changes of a molten Cu555 cluster during freezing

Xu, Song; Zhang, L.; Qi, Yang; Zhang, C.B.

doi:10.1016/j.physb.2009.09.078

Cited by 15 publications

(8 citation statements)

References 29 publications

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“…When the temperature drops to 300 K, the cluster is composed of multi-FCC packing patterns in different regimes. In Xu et al simulations for the copper cluster containing 555 atoms, they found that during the cooling process, when the Cu 555 cluster is quenched to 400 K, an Ih structure is obtained . While, during slowly cooling from 1100 to 400 K at an increment of 100 K, the FCC structure is eventually obtained.…”

Section: Resultsmentioning

confidence: 98%

“…In Xu et al simulations for the copper cluster containing 555 atoms, they found that during the cooling process, when the Cu 555 cluster is quenched to 400 K, an Ih structure is obtained. 34 While, during slowly cooling from 1100 to 400 K at an increment of 100 K, the FCC structure is eventually obtained. These imply us that the kinetic factor, such as cooling rate, is important for the obtained packing patterns in the nanoparticles.…”

Section: Resultsmentioning

confidence: 99%

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Structural and Thermodynamic Behaviors of Cu_mAg_n (m + n = 144–147) Nanoalloys during Cooling: Implications for Nanoparticle Structure Control

Liu

Zhang

2023

ACS Appl. Nano Mater.

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Molecular dynamics simulations are performed to explore the structural and thermodynamic changes of four nanoalloys with the addition or removal of one atom during cooling. The simulation results reveal that there are significant differences in the structural diagrams of the nanoalloys from potential energy, free energy, and entropy as well as visually atomic packing images and pair distribution functions. There are apparent effects of compositions and sizes on the structural transitions as well as the transition process. The results also show that during the cooling processes, there are multi-structural transition processes for the nanoalloys having different compositions, and most of the nanoalloys show a transition from a liquid state to a core–shell metastable packing structure and then to an Ih packing structure. The compositions and atom numbers as well as the shape also affect the thermodynamic quantities. The findings contribute to the understanding of fundamental issues involved in alloying between Cu and Ag metals and are important for the precise control of the preparation of Cu–Ag nanoalloys with specific structures.

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Section: Resultsmentioning

confidence: 98%

Section: Resultsmentioning

confidence: 99%

Structural and Thermodynamic Behaviors of Cu_mAg_n (m + n = 144–147) Nanoalloys during Cooling: Implications for Nanoparticle Structure Control

Liu

Zhang

2023

ACS Appl. Nano Mater.

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“…The melting processes of these clusters take place in a range of temperature range. In these works, more attention is paid on the structural transformation of small size clusters containing tens or hundreds of atoms [6][7][8]. Therefore, one question will be naturally arisen about the structural changes in the clusters containing thousands of atoms.…”

Section: Introductionmentioning

confidence: 99%

Simulating Structural Transformation of a Cu<sub>1</sub><sub>553</sub> Nanoparticle on Heating at Atomic Scale

Zhang

2015

MSF

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By means of molecular dynamics simulations within the framework of embedded atom method, we observe the structural transformation of a Cu nanoparticle containing 1553 atoms at atomic scale on a heating series from 350K to 1200K at an increment of 50K. With increasing the temperature, the structural changes result in apparent increases in internal energy. Pair distribution functions (PDFs) and pair analysis (PA) technique as well as the atom packing at different temperatures are used to identify the local structural patterns during the melting of this particle.

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“…There is a strong need for understanding the structural properties or predicting a role for the formation of these clusters produced from the liquid state in controlling the growth of such low-dimensional structures [8][9][10][11][12]. As to the clusters containing thousands of atoms, the crystallization structures usually have decahedral geometries, and the crystallization processes take place almost simultaneously all over the cluster [13,14]. The crystallizing behavior of small-sized clusters containing tens of atoms presents different patterns.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study showing the effect of quenching temperature on structural changes of a molten Cu₄₁₁cluster

Zhang¹,

Fan²

2011

Phys. Scr.

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Molecular dynamics simulations were conducted to study the structural changes of a molten Cu 411 cluster during quenching. It is shown that quenching temperature strongly affects locally ordered structural changes. Simulation results establish the pathway of the structural changes by using mean square displacement, the pair analysis technique and pair distribution functions. At relatively high temperatures above 700 K, a few locally ordered structures can be formed. When the quenching temperature is decreased, fcc and hcp ordered structures increase in the early stage of the structural changes. Then, the growth of the fcc ordered structures dominates after crystallization processes. At low temperatures, the atoms in this cluster are packed together in a certain number of fcc and hcp ordered structures as well as in a few locally ordered structures on icosahedral geometries.

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Molecular-dynamics simulation of structural changes of a molten Cu555 cluster during freezing

Cited by 15 publications

References 29 publications

Structural and Thermodynamic Behaviors of Cu_mAg_n (m + n = 144–147) Nanoalloys during Cooling: Implications for Nanoparticle Structure Control

Structural and Thermodynamic Behaviors of Cu_mAg_n (m + n = 144–147) Nanoalloys during Cooling: Implications for Nanoparticle Structure Control

Simulating Structural Transformation of a Cu<sub>1</sub><sub>553</sub> Nanoparticle on Heating at Atomic Scale

Molecular dynamics study showing the effect of quenching temperature on structural changes of a molten Cu₄₁₁cluster

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Molecular-dynamics simulation of structural changes of a molten Cu555 cluster during freezing

Cited by 15 publications

References 29 publications

Structural and Thermodynamic Behaviors of CumAgn (m + n = 144–147) Nanoalloys during Cooling: Implications for Nanoparticle Structure Control

Structural and Thermodynamic Behaviors of CumAgn (m + n = 144–147) Nanoalloys during Cooling: Implications for Nanoparticle Structure Control

Simulating Structural Transformation of a Cu<sub>1</sub><sub>553</sub> Nanoparticle on Heating at Atomic Scale

Molecular dynamics study showing the effect of quenching temperature on structural changes of a molten Cu411cluster

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Structural and Thermodynamic Behaviors of Cu_mAg_n (m + n = 144–147) Nanoalloys during Cooling: Implications for Nanoparticle Structure Control

Structural and Thermodynamic Behaviors of Cu_mAg_n (m + n = 144–147) Nanoalloys during Cooling: Implications for Nanoparticle Structure Control

Molecular dynamics study showing the effect of quenching temperature on structural changes of a molten Cu₄₁₁cluster