Abstract
Cu nanocubes of different sizes were simulated using the Sutton–Chen molecular dynamics model. For each size, the rhombicuboctahedron shape that minimized the internal cohesive energy of the particle was chosen. Each particle’s thermodynamic properties were investigated by calculating the average potential energy per atom for each particle over temperature. The vacancy formation energy of the particles as well as the internal binding energy and surface binding energies of each particle was also characterized. The nanocube melting temperatures, surface energies indicating reactivity, and cohesive energy, indicating particle stability, were characterized and compared for different particle sizes and shapes.
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Acknowledgements
Thanks are due to Andrew Nash for assistance with processing data software. Special thanks are owed to Leon Wessels for his advice in programme errors and valuable discussion. One of the authors C van der Walt is grateful for funding from the Nano Cluster of the University of the Free State for bursary and running funding, and all the authors are grateful for the financial contribution from the NRF Sarchi chair (84415).
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van der Walt, C., Terblans, J.J. & Swart, H.C. Temperature- and surface orientation-dependent calculated vacancy formation energy for Cu nanocubes. J Mater Sci 53, 814–823 (2018). https://doi.org/10.1007/s10853-017-1502-y
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DOI: https://doi.org/10.1007/s10853-017-1502-y