Related papers: Atomistic structure of amorphous silicon nitride f…
The microstructure of SiNx is strongly affected by its stoichiometry, x. The stoichiometry of SiNx thin films can be modified by adjusting the gas flow rates during LPCVD deposition. The deficiency or excess of Si atoms enhance the…
The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…
Precise neutrino-nucleon amplitudes are essential ingredients for predicting neutrino event rates in current and upcoming long-baseline neutrino oscillation experiments. A common neutrino interaction with a low reaction threshold and with…
Hydrogenated amorphous silicon (a-Si:H) is a material having an intrinsically high radiation hardness that can be deposited on flexible substrates like Polyimide. For these properties a-Si:H can be used for the production of flexible…
We examine a new NASICON-type Na$_4$NiCr(PO$_4$)$_3$ material designed for high-voltage and multi-electron reactions for the sodium-ion batteries (SIBs). The Rietveld refinement of the X-ray diffraction pattern, using the R$\bar{3}$c space…
The N/Z dependence of projectile fragmentation at relativistic energies has been studied with the ALADIN forward spectrometer at the GSI Schwerionen Synchrotron (SIS). Stable and radioactive Sn and La beams with an incident energy of 600…
Liquids are in thermal equilibrium and have a non-zero static structure factor S(Q->0) = [<N^2>-<N>^2]/<N> = rho*k_B*T*Chi_T where rho is the number density, T is the temperature, Q is the scattering vector and Chi_T is the isothermal…
Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the…
The strengths of glasses are intricately linked to their atomic-level heterogeneity. Atomistic simulations are frequently used to investigate the statistical physics of this relationship, compensating for the limited spatiotemporal…
Silicon anodes hold great promise for next-generation Li-ion batteries. The main obstacle to exploiting their high performance is the challenge of linking experimental observations to atomic structures due to the amorphous nature of Li-Si…
Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials from randomized structures using density functional theory…
We investigate the electronic structure of the metallic NiS$_{1-x}$Se$_x$ system using various electron spectroscopic techniques. The band structure results do not describe the details of the spectral features in the experimental spectrum,…
We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behaviour of a proton with the Li$_4$ cluster. This technique assumes a classical approximation for the…
It has been shown that electron transitions, as measured in a scanning tunnelling microscope (STM), are related to chemical interactions in a tunnelling barrier. Here, we show that the shape and apparent height of subatomic features in an…
Molecular dynamics simulations are performed to provide a detailed understanding of the functional degradation of shape memory alloys at small scale. The origin of the experimentally reported accumulation of plastic deformation and the…
We present results of computer simulations of amorphous Si3B3N7 ceramics. The computed pair correlation functions are in agreement with the experimental results. Regarding the structural properties of the B-N, Si-N and N-Si/B coordination…
Volume expansion and elastic softening of Sn anode on lithiation result in mechanical degradation and pulverization of Sn, affecting the overall performance of Li-Sn batteries. It can however be overcome by using exotic high pressure…
Amorphous hydrogenated silicon nitride ($\textit{a}$-SiN$_\mathrm{\textit{x}}$:H) thin films irradiated with 100 MeV Ni$^{7+}$ results in the formation of continuous ion track structures at the lower fluence of $5\times{10^{12}}$…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
A data-driven modeling approach is presented to quantify the influence of morphology on effective properties in nanostructured sodium vanadium phosphate $\mathrm{Na}_3\mathrm{V}_2(\mathrm{PO}_4)_3$/ carbon composites (NVP/C), which are used…