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dc.contributor.author
 hal.structure.identifier
LAFOURCADE, Paul
86289 Laboratoire Procédés et Ingénierie en Mécanique et Matériaux [PIMM]
dc.contributor.author
 hal.structure.identifier
DENOUAL, Christophe
7841 Département de Physique Théorique et Appliquée [DPTA]
119523 DAM Île-de-France [DAM/DIF]
dc.contributor.author
 hal.structure.identifier
MAILLET, Jean-Bernard
7841 Département de Physique Théorique et Appliquée [DPTA]
119523 DAM Île-de-France [DAM/DIF]
dc.date.accessioned2018
dc.date.available2018
dc.date.issued2017
dc.date.submitted2017
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/10985/12458
dc.description.abstractThe 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.isoen
dc.publisherAmerican Chemical Society
dc.rightsPost-print
dc.titleDislocation Core Structure at Finite Temperature Inferred by Molecular Dynamics Simulations for 1,3,5-Triamino-2,4,6- trinitrobenzene Single Crystal
dc.identifier.doi10.1021/acs.jpcc.6b11576
dc.typdocArticle dans une revue avec comité de lecture
dc.localisationCentre de Paris
dc.subject.halSciences de l'ingénieur: Matériaux
dc.subject.halSciences de l'ingénieur: Mécanique
ensam.audienceInternationale
ensam.page7442-7449
ensam.journalJournal of Physical Chemistry C
ensam.volume121
ensam.peerReviewingOui
hal.identifierhal-01676309
hal.version1
hal.submission.permittedupdateFiles
hal.statusaccept
dc.identifier.eissn1932-7455


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