Phase transition behavior and defect structures of RDX through molecular dynamics

Detailed atomistic descriptions are presented of the properties and structure of crystalline RDX undergoing nonreactive processes caused by thermal and mechanical loading. This work explores these properties using molecular dynamics and a nonreactive flexible molecule potential developed by Smith and Bharadwaj1 for nitramines. The potential is first validated by reproducing experimental data and then used to model nonreactive processes including the α-γ RDX high pressure phase transition and the defect structure of a (010) stacking fault. Details and results from the simulations are presented and the role of molecule conformation in the nonreactive processes is discussed.