Unit cell of -RDX.
The isothermal EOS compared with the experiment (Ref. 3) and other DFT calculations (Ref. 22). The range in volume shown is .
The lattice constants of -RDX as a function of pressure from hydrostatic compression calculations. The maximum pressure shown corresponds to .
Principal stresses of -RDX under uniaxial compression. The principal stresses are arranged such that is the greatest and is the smallest. The pressure from the hydrostatic compression calculations is included for comparison.
Change in energy per atom of -RDX under uniaxial compression. The change in energy per atom under simulated hydrostatic compression is included for comparison.
Band gap of -RDX under uniaxial compression. The band gap from simulated hydrostatic compression is included for comparison.
Maximum shear stresses , , and under uniaxial compression.
Calculated lattice constants of -RDX at zero pressure.
Bulk modulus and its pressure derivative compared with experimental values.
Article metrics loading...
Full text loading...