Patrick Heighway

Abstract:

When compressed, a metallic specimen will generally experience changes to its crystallographic texture due to plasticity-induced rotation. Ultrafast x-ray diffraction techniques make it possible to measure rotation of this kind in targets dynamically compressed over nanosecond timescales to the kind of pressures ordinarily encountered in planetary interiors. The axis and the extent of the local rotation can provide hints as to the combination of plasticity mechanisms activated by the rapid uniaxial compression, thus providing valuable information about the underlying dislocation kinetics operative during extreme loading conditions. We present large-scale molecular dynamics simulations of shock-induced lattice rotation in three model crystals whose behavior has previously been characterized in dynamic-compression experiments: tantalum shocked along its [101] direction, and copper shocked along either [001] or [111]. We find that, in all three cases, the texture changes predicted by the simulations are consistent with those measured experimentally using in situ x-ray diffraction. We show that while tantalum loaded along [101] and copper loaded along [001] both show pronounced rotation due to asymmetric multiple slip, the orientation of copper shocked along [111] is predicted to be stabilized by opposing rotations arising from competing, symmetrically equivalent slip systems.

Abstract:

By taking the spatial and temporal Fourier transforms of the coordinates of the atoms in molecular dynamics simulations conducted using an embedded-atom-method potential, we calculate the inelastic scattering of x-rays from copper singlecrystals shocked along [001] to pressures of up to 70 GPa. Above the Hugoniot elastic limit (HEL), we find that the copious stacking faults generated at the shock front introduce strong quasi-elastic scattering (QES) that competes with the inelastic scattering signal, which remains discernible within the first Brillouin zone; for specific directions in reciprocal space outside the first zone, the QES dominates the inelastic signal overwhelmingly. The synthetic scattering spectra we generate from our Fourier transforms suggest that energy resolutions of order 10 meV would be required to distinguish inelastic from quasi-elastic scattering within the first Brillouin zone of shock-loaded copper. We further note that high-resolution inelastic scattering also affords the possibility of directly measuring particle velocities via the Doppler shift. These simulations are of relevance to future planned inelastic scattering experiments at x-ray Free Electron Laser (FEL) facilities.

Abstract:

When a metallic specimen is plastically deformed, its underlying crystal structure must often rotate in order to comply with its macroscopic boundary conditions. There is growing interest within the dynamic compression community in exploiting x-ray diffraction measurements of lattice rotation to infer which combinations of plasticity mechanisms are operative in uniaxially shock- or ramp-compressed crystals, thus informing materials science at the greatest extremes of pressure and strain rate. However, it is not widely appreciated that several of the existing models linking rotation to slip activity are fundamentally inapplicable to a planar compression scenario. We present molecular dynamics simulations of single crystals suffering true uniaxial strain, and show that the Schmid and Taylor analyses used in traditional materials science fail to predict the ensuing lattice rotation. We propose a simple alternative framework based on the elastoplastic decomposition that successfully recovers the observed rotation for these single crystals, and can further be used to identify the operative slip systems and the amount of activity upon them in the idealized cases of single and double slip.