Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Molecular dynamics study of structural reorganization by electro-thermal poling in sodium diborate glass
Δημιουργός/Συγγραφέας:	[EL] Βεγίρη, Αλίκη[EN] Vegiri, Aliki [EL] Καμίτσος, Ευστράτιος Ι.[EN] Kamitsos, Efstratios I.
Εκδότης:	Elsevier B.V.
Ημερομηνία:	2017
Γλώσσα:	Αγγλικά
ISSN:	0022-3093
DOI:	10.1016/j.jnoncrysol.2017.07.007
Περίληψη:	This work explores by molecular dynamics simulation the basic mechanisms and pathways that pertain to the induced optical nonlinearity in an ionic oxide glass due to electro-thermal poling. To the best of our knowledge, this is the first time where the kinetics combining the ion migration and the structural rearrangements is studied by using atomistic simulation. Most of the models published so far deal mainly with the charge transport effects, with no information provided on the kinetics of structural reorganization. To this aim, a simple borate glass doped with sodium cations was employed. Notwithstanding the small size of the specimen, due to computer time limitations, we were able to identify most of the experimental trends observed in different glass systems and under different poling conditions and configurations. They include the conversion of negatively charged structural units into neutral ones in the charge depletion region, a process reducing the excess negative charge after the migration of the mobile cations to the cathode, and the increased polymerization of the network close to the anodic surface. Taking into account the restrictions of our model, we also showed a mechanism for the generation of free oxygen species, due to the partial polarization of the Boron-Non-bridging oxygen (B-NBO) bonds along the embedded internal Direct Current (DC) electric field and their subsequent elongation and weakening.
Τίτλος πηγής δημοσίευσης:	Journal of Non-Crystalline Solids
Τόμος/Κεφάλαιο:	472
Σελίδες:	14-24
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Borate glasses Electro-thermal poling Glass structure Molecular dynamics
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2017 Elsevier B.V.
Σημειώσεις:	General Secretariat for Research and Technology, GSRT: 5002409 We acknowledge support of this work by the General Secretariat for Research and Technology, Greece, through project ?Advanced Materials and Devices? (MIS: 5002409).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο