Coarse grain modeling of spall failure in molecular crystals: role of intra-molecular degrees of freedom

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Lynch, Karen; Thompson, Alexander; Strachan, Alejandro
Nanoscience and Nanotechnology
article description
We use a recently developed thermodynamically accurate mesodynamical method (Strachan and Holian 2005 Phys. Rev. Lett. 94 014301) where groups of atoms are represented by mesoparticles to characterize the shock compression and dynamical failure (spall) of a model molecular crystal. We characterize how the temperature rise caused by the shockwave depends on the specific heat of the degrees of freedom (DoFs) internal to the mesoparticles (Cint) and the strength of the coupling between the internal DoFs and the mesoparticles. We find that the temperature of the shocked material decreases with increasing Cint and decreasing coupling and quantify these effects. Our simulations also show that the threshold for plastic deformation (the Hugoniot elastic limit) depends on the properties of the internal DoFs while the threshold for failure is very insensitive to them. These results have implications on the results of all-atom MD simulations, whose classical nature leads to a significant overestimation of the specific heat of molecular materials.