Frank J. Zerilli

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Different dislocation processes are shown to be operative under high rate loading by impact-induced shock tests as compared with shockless isentropic compression experiments ICEs . Under shock loading, the plastic deformation rate dependence of the flow stress of copper is attributed to dislocation generation at the propagating shock front, while in(More)
Structural and molecular changes in 1,1-diamino-2,2-dinitroethylene (DADNE, FOX-7) compressed to high pressures were investigated using both anvil cell experiments and ab-initio calculations. The experiments consisted of angledispersive x-ray diffraction analysis and Raman spectroscopy with compression. The results indicated higher compression along the(More)
We apply a simple strategy for calculating from first principles a thermodynamically complete equation of state for molecular crystals using readily available quantum chemistry techniques. The strategy involves a combination of separate methods for the temperature-independent mechanical compression and the thermal vibrational contributions to the free(More)
We have studied the mechanical compressibility and band structure of solid nitromethane both in equilibrium and compressed states using Hartree-Fock and density functional theory (DFT) with atom-centered all-electron linear combination of atomic orbitals basis sets. Hartree-Fock calculations with a 6-21G basis set, uncorrected for basis set superposition(More)
The mechanical compression curves for the organic molecular crystals 1,1-diamino-2,2-dinitroethylene and beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX) are calculated using the Hartree-Fock approximation to the solutions of the many-body Schrödinger equation for a periodic system as implemented in the computer program CRYSTAL. No(More)
Structural changes in 1,1-diamino-2,2-dinitroethylene (DADNE, FOX-7) compressed to high pressure in diamond anvil cells were investigated using angle-dispersive x-ray diffraction analysis, Raman spectroscopy, and optical polarizing microscopy. The x-ray results show several changes above 1 GPa. When the x-ray data are indexed according to the(More)
A complete equation of state for the molecular crystal 1,1-diamino-2,2-dinitroethylene has been calculated from first principles for temperatures between 0 and 400 K, and for specific volumes from 61 to 83 cm3/mol, corresponding to relative volumes from 0.78 to 1.06. The calculated 300 K isotherm agrees very well with the experimentally measured(More)
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