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Investigation of the ‘double cross’ splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulation

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Abstract

Elucidating the mechanical response of diamond is a difficult task due to its ultrahard nature. Here, we applied a molecular dynamics (MD) method to investigate the mechanical response of single-crystal diamond under nanoindentation. There was no obvious “pop in” phenomenon on the load–depth curve, and the elastic modulus deduced from the curve was 1128 GPa, which was similar to the value obtained from experimental measurements. Results from computed tomography (CT) and the coordination number showed that the distribution of the mismatched C atoms around the deformation zone took the form of a ‘double cross.’ The atoms around the indenter tip could be divided into two zones, a translation zone and a lattice distortion zone, based on their movements. Subsequent first-principles calculations revealed that the C-atom displacement barrier varied significantly with direction, which resulted in shear stress between the two zones and the formation of the double-cross splitting.

The displacement of the atoms around the indenter tip

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Acknowledgements

We are very grateful for the financial support from the National Natural Science Foundation of China (11572296).

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu, Sichuan, 610500, China

    Linyuan Wang, Hao Ke & Jie Ma

  2. Institute of Chemical Materials, China Academy of Engineering Physics, P.O. Box 919-327, Mianyang, Sichuan, 621900, China

    Jian Liu

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  1. Linyuan Wang
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  2. Hao Ke
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Correspondence to Jian Liu.

Electronic supplementary material

ESM 1

The figures of a blunter indenter and it’s CT graph. (DOCX 338 kb)

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Wang, L., Ke, H., Ma, J. et al. Investigation of the ‘double cross’ splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulation. J Mol Model 23, 299 (2017). https://doi.org/10.1007/s00894-017-3467-9

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  • DOI: https://doi.org/10.1007/s00894-017-3467-9

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