This review article summarizes the recent advances in measuring and understanding the
indentation-induced plastic deformation and fracture behavior of single crystals of a wide …

Molecular crystals are of importance in many applications including energetic materials and
pharmaceuticals. Here we focus on the energetic material cyclotetramethylene …

The nonpolarizable force field for alkyl nitrates developed by Borodin et al.[J. Phys. Chem. B,
2008, 112, 734–742] has been employed to calculate selected properties of crystalline and …

We describe the modifications that a spatially varying external load produces on a Born-
Oppenheimer potential energy surface (PES) by calculating static quantities of interest. The …

Crystal plasticity is achieved primarily through slip**. Here, a geometry-based procedure
is developed to facilitate the identification of slip systems in arbitrarily oriented three …

The molecular crystal cyclotetramethylene‐tetranitramine (β‐HMX) is the active ingredient in
some broadly used plastic bonded explosives. Plasticity is thought to be essential for …

HMX (cyclotetramethylene tetranitramine) is an energetic material which releases
substantial amounts of energy upon decomposition. The role of defects and deformation in …

Cyclotetramethylene tetranitramine (HMX) is an energetic material commonly found in
plastic bonded explosives. Its crystallographic sensitivity to initiation and detonation has …

Molecular dynamics and molecular statics simulations were used to investigate dislocation
glide in the basal plane (ie the–plane, where, and define the edge vectors of the unit cell) of …

In recent years, certain molecular crystals have been reported to possess surprising
flexibility by undergoing significant elastic or plastic deformation in response to mechanical …