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Insight into the shell-dependent sintering behavior of Cu-Ag core–shell nanoparticle from molecular dynamics simulation

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Abstract

Understanding the mechanisms behind sintering Cu-Ag core–shell nanoparticles can help us optimize the sintering process parameters and design the core–shell structure to achieve the desired sintering structure. In this paper, we employed molecular dynamics simulations to investigate the sintering behaviors and mechanisms of CS NPs, taking into account the effects of shell thickness, particle size, and temperature. Our results revealed that dislocation loops in Cu-Ag CS NPs played a crucial role in sintering by emitting dislocations that facilitated crystal evolution, thereby reducing the number of amorphous structures. The state of dislocation loops could be controlled by shell thickness and NP size. As the shell thickness decreased to 0.5 nm, the structure of the dislocation loops could not be generated due to the extremely chaotic and thin Ag atoms. Furthermore, for NPs of the same size, the CS NP with a 0.5-nm shell thickness was the most active. Despite the neck not consisting of a Cu core, the Cu core, particularly its interface, could still participate in the sintering process. At 900 K, limited interface diffusion could be activated.

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Data availability

The datasets used or analyzed during the current study are available from the corresponding author on reasonable request.

Code availability

The datasets used or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

This work was supported by the Key Research and Development Program of Heilongjiang (GZ20210086), National Natural Science Foundation of China (51174069) and the Shenzhen Fundamental Research Program (JCYJ20200109140822796).

Funding

The Key Research and Development Program of Heilongjiang, GZ20210086, Yang Liu, National Natural Science Foundation of China, 51174069, Yang Liu, Shenzhen Fundamental Research Program, JCYJ20200109140822796.

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Authors and Affiliations

  1. School of Medical Informatics, Daqing Campus, Harbin Medical University, Daqing, 163319, China

    Zhonghua Zhang

  2. School of Material Science and Engineering, Harbin University of Science and Technology, Harbin, 150040, People’s Republic of China

    Shizhen Li & Yang Liu

  3. School of Microelectronics, Southern University of Science and Technology, Shenzhen, 518055, People’s Republic of China

    Shizhen Li

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  1. Zhonghua Zhang
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Contributions

ZZ carried out simulation and manuscript composition. SL done simulation design and carrying out simulation. YL did conception and resources.

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Correspondence to Yang Liu.

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The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Ethical approval

Ethical approval for this study was granted by ethics committee of Harbin University of Science and Technology as no human tissue was used in the experiments. The study was conducted in accordance with the ethical principles outlined in ethics committee of Harbin University of Science and Technology.

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Zhang, Z., Li, S. & Liu, Y. Insight into the shell-dependent sintering behavior of Cu-Ag core–shell nanoparticle from molecular dynamics simulation. J Mater Sci 58, 13059–13079 (2023). https://doi.org/10.1007/s10853-023-08763-2

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