We used molecular dynamics (MD) simulations to investigate the nanoscale mechanism associated with the spallation of polyurea, which allowed us to test some assumptions commonly made in the interpretation of similar experiments on the macroscale. The spall strength was computed by following two methods: (i) The indirect method (from the free surface velocity history—commonly used in experiments) (ii) A direct method (from the atomic stresses in the spall region—accessible only in MD). Our results show that the spall strength computed from the direct method is consistently higher than that obtained from the indirect method.
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The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request. The MD model used in the study is available at https://zenodo.org/record/5099542#.YO5HU-hKhPY.
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The authors thank the NSERC Discovery Grant program for supporting this research under the Grant Number RGPIN-2019-06313. Computing resources for the simulations were provided by Compute Ontario and Compute Canada.
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On behalf of all authors, the corresponding author states that there is no conflict of interest.
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Dewapriya, M.A.N., Miller, R.E. Molecular-level investigation on the spallation of polyurea. MRS Communications 11, 532–538 (2021). https://doi.org/10.1557/s43579-021-00073-5
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