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Molecular dynamics study of anisotropic shock responses in oriented α-quartz single crystal

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Abstract

This paper presents an investigation aimed at understanding the shock wave propagation response of oriented α-quartz single crystals by using molecular dynamics (MD) simulations. Several orthorhombic unit cells with different crystal orientations converted from an original monoclinic α-quartz crystal were used to construct the supercells with the crystallographic orientations of [100], [120], and [001] aligned with the shock direction. The shock wave propagation responses were analyzed via position-time (x–t) diagrams of several thermal and mechanical properties. Atomic shear strain and radial distribution function (RDF) were used to investigate the shock-induced material deformation and phase change from crystal to disordered fluid-like flow. The MD simulations enabled the construct of the shock Hugoniot, in terms of the shock velocity Us versus the impact/particle speed Up (i.e., Us–Up plane), and the Hugoniot elastic limit \(\left( {\sigma_{{{\text{HEL}}}} } \right)\) response with reference to precursor decay. It was found that the single crystal α-quartz sample exhibits noticeable anisotropic behaviors in terms of kinetic temperature distribution, stress distribution, and Hugoniot shock velocity response. Among the three studied crystal directions at a relatively low Up, the [120] sample showed a non-uniform shock-induced deformation pattern, and the [001] crystal showed the most prominent energy absorption capacity. At a given high impact speed (e.g., Up = 2.5 km/s), the [001] sample showed a relatively longer amorphous shocked region followed by a shorter deformed crystal region, which was very different from the compressed regions behind the shock front in the other two samples. For all oriented crystals, the RDF results predicted an amorphous structure of silica emerging in the compressed region at the higher speed impact, in addition to a few “shear-bands” or crystal sliding in the [120] sample. The shock Hugoniot Us–Up also indicated a noticeable anisotropic behavior of the α-quartz. At a given value of Up above 1.5 km/s, the [001] crystal yielded the largest Us while the [120] crystal yielded the smallest. A “two-wave” structure was evidently found in the [001] sample at Up = 2.5 km/s, while such a structure was not clearly seen for the other two orientations. The precursor decay phenomenon was observed in [001] direction, indicating a strong strain rate effect on \(\sigma_{{{\text{HEL}}}}\); however, the \(\sigma_{{{\text{HEL}}}}\) decay was not easy to identify in [100] and [120] directions due to the instantaneous microstructural sliding/collapse or fast transition to an extensive amorphous structure behind the shock front. In summary, the MD simulation-based studies reported in the present work demonstrate strong orientation-dependent shock responses of the monoclinic single crystal α-quartz.

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Acknowledgements

The authors acknowledge the support from the U.S. Army Corp of Engineers–Engineering Research and Development Center (W912HZ2020042). S.J. thanks Dr. Tommy Sewell for some helpful discussions.

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Correspondence to Shan Jiang.

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Zhang, H., Shukla, M.K., Larson, S. et al. Molecular dynamics study of anisotropic shock responses in oriented α-quartz single crystal. J Mater Sci 57, 6688–6705 (2022). https://doi.org/10.1007/s10853-022-07076-0

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