Molecular dynamics informed calibration of crystal plasticity critical shear stresses for the mesoscopic mechanical modeling of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) single crystal

An extension of a constitutive law for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is proposed with a focus on the calibration of a crystal plasticity law. TATB, a highly anisotropic energetic molecular crystal used in explosive formulations, can be subjected to high-pressure and high-temperature conditions, either under high strain-rate deformation or shock loading. The existing thermodynamically consistent model, fully informed by molecular dynamics (MD) simulations, includes nonlinear elasticity as well as a phase-field by reaction pathway formalism under large strain for the modeling of TATB behavior upon pressure as well as its well-known twinning–buckling deformation mechanism. However, it has been observed that TATB single crystal can accommodate large deformations through dislocation-mediated plasticity, a feature not included in the mesoscale model. In the present work, we take advantage of the microscopic flow surface, previously computed through MD calculations, to calibrate a crystal plasticity law, extending the capability of the continuum model currently limited to low velocity impacts and moderate strain rate. Indeed, the microscopic flow surface, defined as a 3D stress-at-first-defect-nucleation contains all information about TATB single crystal mechanical response under directional shear loading, including twinning, buckling, and plastic events. The calibration process uses differential evolution optimization to calibrate TATB basal and transverse slip systems critical stresses to reproduce the microscopic flow surface. Finally, the response of a TATB single crystal to directional loading is investigated in order to evaluate the new model.