Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6-trinitrobenzene Single Crystal
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)...
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Published in | Journal of physical chemistry. C Vol. 121; no. 13; pp. 7442 - 7449 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
American Chemical Society
06.04.2017
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Subjects | |
Online Access | Get full text |
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Summary: | 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. |
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ISSN: | 1932-7447 1932-7455 |
DOI: | 10.1021/acs.jpcc.6b11576 |