Mono- and di- hydride configurations of Si-Hn and
H2 molecules inside a nanometer-size cavity, obtained from using a
data-driven inverse approach. (Image 1 of 14)
The formation of a divacancy in a-Si networks, obtained from a data-driven
inverse approach. The vacancy centers are indicated as hypothetical red
balls on the left. The right-hand side figure shows the total-energy-relaxed
network with two actual Si atoms (red) at the vacancy sites. (Image 2 of 14)
An H2 molecule formed inside a hydrogen-rich nanometer-size
void in an a-Si network with 18% H, obtained via ECMR and
DFT simulations. (Image 3 of 14)
ECMR simulations, showing the formation of an H2 molecule
inside a void, of hydrogen microstructure in a-Si networks
with 8% H. (Image 4 of 14)
The overall distribution of voids, shown as yellow blobs, in a network
of a-Si with 8% H.
(Image 5 of 14)
(Image 5 of 14)
The overall distribution of voids, shown as yellow blobs, in a network
of a-Si with 18% H.
(Image 6 of 14)
(Image 6 of 14)
A chain structure of SiH-SiH..SiH bonding configuration
observed in a model of a-Si:H. (Image 7 of 14)
An isolated Si-H bonding configuration in a model of a-Si:H, with no H
atoms within a radius of 5 Å.
(Image 8 of 14)
(Image 8 of 14)
A clustered distribution of SiH/SiH2 bonding
configurations in a model of a-Si:H at high concentration
of H. (Image 9 of 14)
The structure of 13-atom Fe/Ni/Cu clusters, from a combination of hybrid
Monte Carlo (HMC) and DFT simulations. (Image 10 of 14)
The structure of 30-atom Fe/Ni/Cu clusters, from HMC and DFT simulations. The
corresponding structures from Cambridge Cluster Database (CCD) are shown in the lower panel.
(Image 11 of 14)
The structure of 55-atom Fe/Ni/Cu clusters, from HMC and DFT simulations. The
corresponding CCD structures are also presented here. (Image 12 of 14)
The presence of various structural motifs inside
Pd40Ni40P20 bulk metallic glasses. (Image 13 of 14)
Participants in the 2019 NSF-HBCU Summer School on Computational
Modeling of Disordered Materials, June 3-7, 2019, organized by
the USM (PI: Prof. Biswas). (Image 14 of 14)