12 research outputs found
Bonding trends within ternary Isocoordinate chalcogenide glasses GeAsSe
A structural study is presented of ab-initio molecular dynamics simulations
of Ge-As-Se calcogenide glasses performed at the same mean coordination number
but differing stoichiometry ranging between Se rich and Se poor glasses.
Starting configurations are generated via Reverse Monte Carlo (RMC) simulations
of Extended X-ray Absorption Fine Structure (EXAFS) measurements of
experimental samples. Structural analysis is presented illustrating the bonding
trends found with changing stoichiometry.Comment: 26 pages, 9 figures. Submitted to Physical Review
Intermediate Phases, structural variance and network demixing in chalcogenides: the unusual case of group V sulfides
We review Intermediate Phases (IPs) in chalcogenide glasses and provide a
structural interpretation of these phases. In binary group IV selenides, IPs
reside in the 2.40 < r < 2.54 range, and in binary group V selenides they shift
to a lower r, in the 2.29< r < 2.40 range. Here r represents the mean
coordination number of glasses. In ternary alloys containing equal proportions
of group IV and V selenides, IPs are wider and encompass ranges of respective
binary glasses. These data suggest that the local structural variance
contributing to IP widths largely derives from four isostatic local structures
of varying connectivity r; two include group V based quasi-tetrahedral (r =
2.29) and pyramidal (r = 2.40) units, and the other two are group IV based
corner-sharing (r = 2.40) and edge-sharing (r = 2.67) tetrahedral units.
Remarkably, binary group V (P, As) sulfides exhibit IPs that are shifted to
even a lower r than their selenide counterparts; a result that we trace to
excess Sn chains either partially (As-S) or completely (P-S) demixing from
network backbone, in contrast to excess Sen chains forming part of the backbone
in corresponding selenide glasses. In ternary chalcogenides of Ge with the
group V elements (As, P), IPs of the sulfides are similar to their selenide
counterparts, suggesting that presence of Ge serves to reign in the excess Sn
chain fragments back in the backbone as in their selenide counterparts