Related papers: Large and realistic models of Amorphous Silicon
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
The functional properties of many technological surfaces in biotechnology, electronics, and mechanical engineering depend to a large degree on the individual features of their nanoscale surface texture, which in turn are a function of the…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…
Although 2D solids and their vdW heterostructures have garnered much attention recently, their amorphous forms have been less explored. We present a detailed analysis of the structural, electronic, and thermal properties of 2D amorphous…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
Raman microspectroscopy was used to characterize amorphous silica plastic behavior. Using a correlation between Raman spectrum and density, a map of the local residual indentation-induced densification is obtained. The existence of a…
Crystalline to amorphous phase transformation during initial lithiation in (100) silicon-wafers is studied in an electrochemical cell with lithium metal as the counter and reference electrode. It is demonstrated that severe stress jumps…
Two sets of amorphous carbon materials prepared at different routes are irradiated with swift (145 MeV) heavy ion (Ne6+). The structural parameters like the size of ordered grains along c and a axis i.e. Lc & La, the average spacing of the…
We present measurements of 1/f resistance noise in three different films of amorphous silicon (a-Si) in the presense of a transverse electric current. Two of these films have n-i-n sandwich structure - in one of them all three layers were…
For decades, mechanical resonators with high sensitivity have been realized using thin-film materials under high tensile loads. Although there have been remarkable strides in achieving low-dissipation mechanical sensors by utilizing high…
We show that harmonic vibrations in amorphous silicon can be decomposed to transverse and longitudinal components in all frequency range even in the absence of the well defined wave vector ${\bf q}$. For this purpose we define the…
An amorphous Se$_{0.80}$S$_{0.20}$ alloy produced by Mechanical Alloying was studied by Raman spectroscopy, x-ray diffraction, extended x-ray absorption fine structure (EXAFS) and optical absorption spectroscopy, and also through reverse…
Fracture is the ultimate source of failure of amorphous carbon (a-C) films, however it is challenging to measure fracture properties of a-C from nano-indentation tests and results of reported experiments are not consistent. Here, we use…
Accurate property characterization is a major bottleneck in materials design. While first-principles methods and task-specific machine-learning models have driven important progress, they remain fundamentally limited in scalability and…
Amorphous solids display numerous universal features in their mechanics, structure, and response. Current models assume heterogeneity in mesoscale elastic properties, but require fine-tuning in order to quantitatively explain vibrational…
We have fabricated highly-luminescent samples with erbium-doped amorphous silicon sub-oxide (a-SiOx<Er>) layers on SiO2/Si substrates. The layers are designed to provide a resonance with large modal overlap with the active material and with…