Atomic topology and electronic structure of a melt-spun Al92U8 metallic glass

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.…”

“…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.…”

Ab initio molecular dynamics simulation of the surface composition of Co 54 Ta 11 B 35 metallic glasses

“…The electronic configurations were characterized with the bader electronic charge and the density of states (DOS). This work is expected to be beneficial for understanding the surface structure of amorphous metallic materials and the tendency of elastic properties which cannot be deduced accurately in the AIMD simulation (error around 10% [9]). …”

“…Research of the amorphous metallic materials is an important field in materials science [1][2][3][4][5][6][7][8][9]. The amorphous metallic materials have attracted great attention due to their unique advantages of thermoplasticity, isotropic properties and good castability.…”