The first peak splitting of the GeGe pair RDF in the correlation to network structure of GeO2 under compression

Domain Structural Transition and Structural Heterogeneity in GeO2 Glass Under Densification

“…As we know, to describe the local microstructure, many studies have focused on the topology of basic units, which consist of a central atom and coordinated atoms, and on the way these basic units are connected together to form clusters, e.g., D x domain. In addition, these units can be connected to each other by corner-, edge-, or face-sharing bonds. ,− As a result, SH can be inferred from the defective units, distribution of domain D x , and distribution of corner-, edge-, and face-sharing bonds that are nonuniformly distributed in the simulation space. Here, it is noted that the clusters of face-sharing bonds possess a tree-shaped or chain-shaped form.…”

“…We used the OE potentials and the periodic boundary conditions to construct the models of GeO 2 glass. The Verlet algorithm is used to integrate the motion equation with a MD step of 0.478 × 10 –15 s. , The initial configuration of the model is created by randomly placing all atoms in a simulation cell and heating up to 6000 K to remove the effect of remembering the initial configuration by relaxing the initial configuration within 5 × 10 5 MD steps. Then, the model is cooled to 4000, 2000, 1000, and 300 K within 8 × 10 5 MD steps with a cooling rate of 2.5 K/ps.…”

Structure of GeO2 Glass under Compression Using Molecular Dynamics Simulation

“…The degree of structural disorder increases with pressure. In [5][6][7][8][9][10][11][12][13][14][15][16] GPa pressure range, it shows the increase of Ge-O bond distance and bond disorder to maximum. In 16 -23 GPa pressure range, the Ge-O bond distance decreases significantly; increases slightly from 22,6 to 32,7GPa; decreases as pressure increase from 32,4 to 41,4 GPa and slightly increases up to 54 GPa.…”

“…An amorphous form of GeO2 is similar to fused silica. The α-quartz-type structure has been studied by using both experiment [2][3][4], simulation [5][6][7] and theory [8,9]. The calculations of the geometric structure and the physical properties of rutile-type GeO2 phase are also investigated in many studies [10].…”

“…In ref. [5], the authors also study the first peak splitting of Ge-Ge pair RDF. They investigate short range order (SRO) and intermediate range order (IRO) of GeO2 at 3500 K using molecular dynamics (MD), in pressure from 0 to 100 GPa.…”