Abstract
Using first‐principles Density Functional Theory (DFT) with an empirical van der Waals (vdW) correction, we studied the equilibrium properties and hydrostatic equation of state (EOS) for TATB, and compared the results with experimental data. The equilibrium unit‐cell parameters and isothermal EOS calculated with vdW‐DFT show better agreement with experiment than standard DFT, which does not provide a proper description of long‐range dispersive interactions. Uniaxial compressions normal to the {001}, {010}, {011}, {100}, {101}, {110}, and {111} crystallographic planes were also studied. Calculated mechanical properties such as principal and shear stresses and the energy per atom show a clear anisotropy upon uniaxial compression.
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