Deducing density and strength of nanocrystalline Ta and diamond under extreme conditions from X-ray diffraction.
In situ X-ray diffraction with advanced X-ray sources offers unique opportunities for investigating materials properties under extreme conditions such as shock-wave loading. Here, Singh's theory for deducing high-pressure density and strength from two-dimensional (2D) diffraction patterns is rigorously examined with large-scale molecular dynamics simulations of isothermal compression and shock-wave compression. Two representative solids are explored: nanocrystalline Ta and diamond. Analysis of simulated 2D X-ray diffraction patterns is compared against direct molecular dynamics simulation results. Singh's method is highly accurate for density measurement (within 1%) and reasonable for strength measurement (within 10%), and can be used for such measurements on nanocrystalline and polycrystalline solids under extreme conditions (e.g. in the megabar regime).
['Zhang|Y Y|YY|', 'Tang|M X|MX|', 'Cai|Y|Y|', 'E|J C|JC|0000-0001-6061-5734', 'Luo|S N|SN|']
nanocrystalline Ta diamond high-pressure density and strength molecular dynamics X-ray diffraction simulation diamond anvil cell compression shock compression