The Effect of Indium Content on the Atomic Environment and Cluster Stability of GeSe4Inx=10,15 Glasses

Abstract

Abstract:The atomic environments of two chalcogenide glasses, with compositions GeSe4In10 and GeSe4In15, were studied via Reverse Monte Carlo and Density Functional Theory. Indium content demoted Ge-Se bonding in favor of Se-In while the contribution of Se-Se in the first coordination shell order was faint. Upon transition to the richer In glass, there was formation of rich Ge-centered clusters at radial distances further than 4 Å from the RMC box center, which was taken to signify a reduction of Ge-Se interactions. Cluster coordination by Se promoted stability while, very conclusively, In coordination lowered cluster stability by intervening in the Ge-Se and Se-Se networks.

Analysis of chemical ordering and fragility for Ge–Se–In glasses

“…(14), the value of the fragility index, m, can be evaluated [34]. The dependence of m on Z is shown in Fig.…”

“…The Ge-Se-In system is of special interest in view of the fact that it forms glasses over a wide domain of compositions extending to about 60-90 at.% of Se atoms and about 15 at.% In, with the Ge atoms as remainder [10][11][12][13]. Therefore, it is considered as a suitable model system for the investigation of the variation of certain physical properties with composition or equivalently with the average coordination number [1,14].…”

Persistent homology and many-body atomic structure for medium-range order in the glass

“…On the other hand, the topological quantification of amorphous structures such as with tools ring statistics and Voronoi polyhedral analyses has been used to characterize the atomic configurations of covalent and metallic amorphous solids, respectively [1,2,[9][10][11][12][13][14][15][16][17][18][19]. These methods do not restrict the number of atoms to be considered, and are useful as regards classification of the various many-body atomic structures in certain situations.…”