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An investigation into the mechanical properties of silicon nanoparticles using molecular dynamics simulations with parallel computing

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Abstract

This study investigates the mechanical properties of cubic silicon nanoparticles with side lengths ranging from 2.7 to 16.3 nm using molecular dynamics (MD) simulation with parallel computing technique. The results reveal that the surface energy of the particles increases significantly as the particle size decreases. Furthermore, having passed the point of maximum compressive load, the phase transformation region of the particles gradually transfers from the core to the surface. The small volume of the current nanoparticles suppresses the nucleation of dislocations, and as a result, the maximum strength and Young’s modulus values of all but the smallest of the current nanoparticles are greater than the corresponding values in bulk silicon. Finally, it is found that the silicon nanoparticles with a side length of 10.86 nm exhibit the greatest maximum strength (24 GPa). In nanoparticles with shorter side lengths, the maximum strength decreases significantly as the volume of the nanoparticle is reduced.

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Acknowledgments

The authors gratefully acknowledge the financial support provided to this study by the National Science Council of the Republic of China under Grant No. NSC94-2212-E-006-001.

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Authors and Affiliations

  1. Department of Mechanical Engineering, National Cheng Kung University, Tainan, Taiwan, ROC

    Kuan-Chuan Fang & Cheng-I Weng

  2. College of Science and Engineering, Fo Guang University, Jiaushi, IIan County, Taiwan, ROC

    Cheng-I Weng

  3. Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-Sen University, Kaohsiung, Taiwan, ROC

    Shin-Pon Ju

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  1. Kuan-Chuan Fang
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  2. Cheng-I Weng
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Correspondence to Cheng-I Weng.

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Fang, KC., Weng, CI. & Ju, SP. An investigation into the mechanical properties of silicon nanoparticles using molecular dynamics simulations with parallel computing. J Nanopart Res 11, 581–588 (2009). https://doi.org/10.1007/s11051-008-9396-x

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  • DOI: https://doi.org/10.1007/s11051-008-9396-x

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