Molecular dynamics nanoindentation simulation of an energetic material

Molecular dynamics simulation approach is used to study nanoindentation of the (100) crystal surface of cyclotrimethylenetrintramine (RDX) by a diamond indenter. The indenter and substrate atoms interact via reactive force fields. Nanoindentation causes significant heating of the RDX substrate in the proximity of the indenter, resulting in the release of molecular fragments and subsequent “walking” motion of these molecules on the indenter surfaces.