Solute–solvent interactions and atomic cohesion in GeSe₄ and GeSe₄In₅ metallic glasses

Short range order and stability of a mechanically alloyed Cr25Nb75 glass determined by total scattering and first principles

“…Nb coordination distribution, on the other hand, did not appear as decidedly binomial. The feature of binomially distributed atomic environment statistics was also evident in our previous work on bulk metallic glasses 7,8,15 .…”

“…Cluster relaxation under charge neutrality did not, generally, yield the lowest of the energy states. In our previous studies of covalent glasses it was shown that the ground state of isolated metallic clusters was best described by negatively charged moieties of rather high spin multiplicities (typically up to 12) 7,8,15 . A review of Figure 4 confirms that this is also true for the Cr 25 Nb 75 system.…”

“…This enabled the determination of partial pair distribution functions and the extraction of the local atomic order in these glasses. As the RMC supercell is intractable quantum mechanically due to its size, here we have employed the facility of selecting clusters on the basis of the radial distribution of coordination features; the latter constitutes a novel and subtlety which we have presented previously 7,8 . We, hence, utilize this facility in order to use the local atomic order of the Cr 25 Nb 75 glass towards a discussion of the system's electronic structure and stability.…”

“…Based on our previous studies of non-ferrous amorphous cluster relaxation 7,8,15 , we deemed that relaxation of the metal center while keeping the first coordination neighbours frozen was sufficient and it also provided good g(r) agreement with the un-relaxed geometries, both for charged and charge-neutral clusters. Hence, all results shown henceforth are based on DFT relaxed centers within frozen nearest neighbours, inclusive of the second coordination shell.…”

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

“…Gradual addition of Indium to these glasses has been reported as responsible for the replacement of stronger Ge-Se bonds by weaker Ge-Ge interactions towards formation of In2Se3 units [10] or towards the substitution of lone Se atoms in (Se)n chains [2]. As we have already reported in [27], Indium saturation of Se bonds is more effective at high In/Se ratios. At lower ratios, such as the GeSe4In10 system, the effect of Ge-Se cooperation is swift to set back in and a depiction of this is provided in Figure 6 by the GeSe4In10 clusters.…”