Bulletin of the American Physical Society
APS March Meeting 2021
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session E59: Atomic Structure, Lattice Properties and Phase Transitions
8:00 AM–11:00 AM,
Tuesday, March 16, 2021
Sponsoring Unit: FIAP
Chair: James Rondinelli, Northwestern University
Abstract: E59.00005 : Amorphous GexSe1-x and its hierarchical structures by mean of molecular dynamics simulations*
8:48 AM–9:00 AM
(University of Modena and Reggio Emilia)
We found that MD simulations well reproduce all the main features of both the short- and medium-range order structures. Amorphous GexSe1-x shows different level of ordering depending on the relative Ge content. Se-rich compounds are characterized by a high interconnected network with a high percentage of rings. Moreover, we demonstrated that the amorphous structure description requires simulating the systems for timescales in the order of tenth of nanoseconds, that are inaccessible through ab initio techniques.
*This work was funded by EC through H2020-NMBP-TO-IND project GA no. 814487 (INTERSECT).
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