Open AccessDeducing density and strength of nanocrystalline Ta and diamond under extreme conditions from X‐ray diffraction
Author(s) -
Zhang Y. Y.,
Tang M. X.,
Cai Y.,
E J. C.,
Luo S. N.
Publication year - 2019
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s1600577518017216
Subject(s) - nanocrystalline material , diffraction , crystallite , diamond , materials science , shock wave , isothermal process , x ray crystallography , molecular dynamics , compression (physics) , shock (circulatory) , crystallography , composite material , optics , thermodynamics , physics , chemistry , nanotechnology , computational chemistry , metallurgy , medicine
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).