Simulations of X-ray diffraction of shock-compressed single-crystal tantalum with synchrotron undulator sources

J Synchrotron Radiat. 2018 May 1;25(Pt 3):748-756. doi: 10.1107/S160057751800499X. Epub 2018 Apr 24.

Abstract

Polychromatic synchrotron undulator X-ray sources are useful for ultrafast single-crystal diffraction under shock compression. Here, simulations of X-ray diffraction of shock-compressed single-crystal tantalum with realistic undulator sources are reported, based on large-scale molecular dynamics simulations. Purely elastic deformation, elastic-plastic two-wave structure, and severe plastic deformation under different impact velocities are explored, as well as an edge release case. Transmission-mode diffraction simulations consider crystallographic orientation, loading direction, incident beam direction, X-ray spectrum bandwidth and realistic detector size. Diffraction patterns and reciprocal space nodes are obtained from atomic configurations for different loading (elastic and plastic) and detection conditions, and interpretation of the diffraction patterns is discussed.

Keywords: X-ray diffraction simulation; lattice strain; molecular dynamics; single-crystal tantalum; synchrotron undulator sources.