Berlin 2015 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 61: Poster - Glasses
DY 61.1: Poster
Donnerstag, 19. März 2015, 16:00–18:00, Poster A
Molecular dynamics simulation of Two-Dimensional silica using multi-body potentials. — •Projesh Kumar Roy1 and Andreas Heuer2 — 1Institute of Physical Chemistry, University of Muenster. — 2Institute of Physical Chemistry, University of Muenster.
The discovery of a new material called "Two-dimensional silica bi-layer"[1][2]; has created a great excitement among the glass scientists. Using STM and SPM method it was revealed that the material consists of only two atomic layers of silica. It behaves like a 2-D system due to a very remarkable symmetry present between the layers. Under different reaction condition both crystalline and amorphous form was produced separately and sometimes both in the same layer. The nature of the amorphous form is very similar to the Zacharisen's 2D silica glass model. Earlier a "Soft-Core Yukawa"[3] type potential was used to a 2-D model of silica bilayer to describe this structure formation in amorphous state by energy minimization method of the "Inherent Structures"[4]. For a stable 3D model; a continuous surface potential, a gravitational field, and a multi-body potential; such as Stillinger-Weber type three body potential [5]; was used. The system was simulated in various temperatures in NVT. Thermodynamic and kinetic properties of the system were studied and a crystal amorphous transition was characterized.[1]Heyde M. et al,Chem.Phys.Lett. 550,1(2012).[2]HuangP.Y. et al,Nano Lett.,12,1081(2012 [3]Mendez-Maldonado et al.,J.Chem.Phys.137,054711(2012).[4]Stillinger F. et al,Phys.Rev.A 25,2,978(1982). [5]Feuston B.P. et al,J.Chem.Phys,89,9(1988).