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 co...

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