Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal

• Published in: Journal of physical chemistry. C Vol. 121; no. 13; pp. 7442 - 7449
• Main Authors: Lafourcade, Paul, Denoual, Christophe, Maillet, Jean-Bernard
• Format: Journal Article
• Language: English
• Published: American Chemical Society 06.04.2017
• Subjects: Chemical Sciences; Mechanics; or physical chemistry; Physics; Solid mechanics; Theoretical and
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.6b11576

The dislocation core structures and elastic properties of the insensitive energetic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) are investigated as a function of pressure and temperature. A new method is proposed to compute the generalized stacking fault surfaces (noted γ-surfaces) and the complete second-order elastic tensor at finite temperature through molecular dynamics (MD) simulations. The energy landscapes in the two glide planes are shown to be similar between 0 and 300 K, thus leading to almost no modification on the dislocation evolution. A spreading of the dislocation cores over a hundred Burgers vectors is observed along the [100] and [010] directions for the edge and screw dislocations at 0 and 300 K, showing that dislocations should exhibit a very low friction for these glide systems at ambient pressure. For pressures varying between 0 and 10 GPa, the γ-surfaces’ energy barriers that drive the width of partial dislocations follow the increase of shear elastic constants within the considered glide planes, thus limiting the changes of the dislocation core structure.