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Molecular dynamics simulations of gold-catalyzed growth of silicon bulk crystals and nanowires

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Abstract

The growth kinetics of Si bulk crystals and nanowires (NWs) in contact with Au–Si liquids is studied by molecular dynamics simulations using an empirical potential fitted to the Au–Si binary phase diagram. The growth speed v is predicted as a function of Si concentration xSi in the Au–Si liquid at temperature T = 1100 K and as a function of T at xSi = 75%. For both bulk crystals and NWs, the {111} surface grows by the nucleation and expansion of a single two-dimensional island at small supersaturations, whereas the {110} surface grows simultaneously at multiple sites. The top surfaces of the NWs are found to be curved near the edges. The difference in the growth velocity between NWs and bulk crystals can be explained by the shift of the liquidus curve for NWs. For both bulk crystals and NWs, the growth speed diminishes in the low temperature limit because of reduced diffusivity.

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Acknowledgment

This work is partly supported by the Department of Energy/SciDAC project on Quantum Simulation of Mate-rials and Nanostructures and National Science Foundation/CMMI Nano Bio Materials Program CMS-0556032.

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Authors and Affiliations

  1. Department of Physics, Stanford University, Stanford, California, 94305, USA

    Seunghwa Ryu

  2. Department of Mechanical Engineering, Stanford University, Stanford, California, 94305, USA

    Wei Cai

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  1. Seunghwa Ryu
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  2. Wei Cai
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Correspondence to Seunghwa Ryu.

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Ryu, S., Cai, W. Molecular dynamics simulations of gold-catalyzed growth of silicon bulk crystals and nanowires. Journal of Materials Research 26, 2199–2206 (2011). https://doi.org/10.1557/jmr.2011.155

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