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Molecular dynamics nanoindentation simulation of an energetic material
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View: Figures


Image of FIG. 1.
FIG. 1.

Temperature distributions in the RDX substrate at different indentation depths. (a) At , hardly any heating is observed. (b) At , the temperature of some of the molecules exceeds . At indentation depths of (c) and (d) , we observe “hot” RDX molecules within from the indenter. The inset shows the RDX substrate (blue) and the indenter (gray) schematically.

Image of FIG. 2.
FIG. 2.

Magnitude of the center-of-mass displacement of RDX molecules. For clarity, only half of the system is shown. Panels (a) and (b) are snapshots of at indentation depths of 10.45 and , respectively.

Image of FIG. 3.
FIG. 3.

Panel (a) shows that the indentation damage is localized in the yellow dashed region. Panel (b) illustrates how the molecules in that region are displaced. Each sphere represents a RDX molecule.

Image of FIG. 4.
FIG. 4.

(a) and (b) show RDX molecules ( and ) on the indenter surface at 14.5 and . Red, dark blue, light blue, and white spheres represent oxygen, nitrogen, carbon, and hydrogen atoms, respectively. Panel (c) shows the time dependence of the mean square displacements for a few RDX molecules, including those of molecules and .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics nanoindentation simulation of an energetic material