Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6- trinitrobenzene Single Crystal
dc.contributor.author
hal.structure.identifier | LAFOURCADE, Paul
|
dc.contributor.author
hal.structure.identifier | DENOUAL, Christophe
|
dc.contributor.author
hal.structure.identifier | MAILLET, Jean-Bernard
|
dc.date.accessioned | 2018 |
dc.date.available | 2018 |
dc.date.issued | 2017 |
dc.date.submitted | 2017 |
dc.identifier.issn | 1932-7447 |
dc.identifier.uri | http://hdl.handle.net/10985/12458 |
dc.description.abstract | 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. |
dc.language.iso | en |
dc.publisher | American Chemical Society |
dc.rights | Post-print |
dc.title | Dislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6- trinitrobenzene Single Crystal |
dc.identifier.doi | 10.1021/acs.jpcc.6b11576 |
dc.typdoc | Article dans une revue avec comité de lecture |
dc.localisation | Centre de Paris |
dc.subject.hal | Sciences de l'ingénieur: Matériaux |
dc.subject.hal | Sciences de l'ingénieur: Mécanique |
ensam.audience | Internationale |
ensam.page | 7442-7449 |
ensam.journal | Journal of Physical Chemistry C |
ensam.volume | 121 |
ensam.peerReviewing | Oui |
hal.identifier | hal-01676309 |
hal.version | 1 |
hal.submission.permitted | updateFiles |
hal.status | accept |
dc.identifier.eissn | 1932-7455 |