Related papers: ReaxFF Reactive Force Field Development for Cu/Si …
We report on the most complete investigation to date of the 4f-electron properties at the gamma-alpha transition in elemental Ce by resonant inelastic x-ray scattering (RIXS). The Ce 2p3d-RIXS spectra were measured directly in the bulk…
We study the temperature-dependent quantum correction to conductivity due to the interplay of spin density fluctuations and weak disorder for a two-dimensional metal near an antiferromagnetic (AFM) quantum critical point. AFM spin density…
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously…
The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…
We develop a formalism to study the Resonant Inelastic X-ray Scattering (RIXS) response in metals based on the diagrammatic expansion for its cross section. The standard approach to the solution of the RIXS problem relies on two key…
Breakdown of dielectric RF windows is an important issue for particle accelerators and high-power RF sources. One of the generally considered reasons for the RF windows failure is the multipactor on dielectric surface. The multipactor may…
ReaxFF is a computationally efficient model for reactive molecular dynamics simulations, which has been applied to a wide variety of chemical systems. When ReaxFF parameters are not yet available for a chemistry of interest, they must be…
In this study, we investigate experimentally and numerically the mode I intra-laminar fracture and size effect of Discontinuous Fiber Composites (DFCs) as a function of the structure thicknesses. By testing geometrically-scaled Single Edge…
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…
Decrease in the size of integrated circuits (IC) and metal interconnects raise resistivity due the amplification of electron scattering effects, which decreases the efficiency of chiplets. While previous studies have investigated the…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
We report the synthesis and structural characterisation of the molecular framework copper(I) hexacyanocobaltate(III), Cu$_3$[Co(CN)$_6$], which we find to be isostructural to H$_3$[Co(CN)$_6$] and the colossal negative thermal expansion…
An analysis of the equations used for modeling thermal arsenic diffusion in silicon has been carried out. It was shown that for arsenic diffusion governed by the vacancy-impurity pairs and the pairs formed due to interaction of impurity…
Numerous measurements of the dielectric constant $\epsilon$ of the recently discovered ferroelectric nematic ($N_F$) liquid crystal (LC) phase report extraordinarily large values of $\epsilon^\prime$ (up to ~30,000). We show that what is in…
Although defect clusters are detrimental to electronic and mechanical properties of semiconductor materials, annihilation of such clusters is limited by their lack of thermal mobility due to high migration barriers. Here, we find that small…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
In this paper we report the measurement of conductance fluctuations in single crystals of Si made metallic by heavy doping (n \approx 2-2.5n_c, n_c being critical composition at Metal-Insulator transition). Since all dimensions (L) of the…
Femtosecond (fs) laser sintering enables ultrafast and spatially localized energy deposition, making it attractive for additive manufacturing of metal nanoparticles. However, undesired ablation during fs irradiation of copper (Cu)…
The combination of isochoric heating of solids by free electron lasers (FEL) and in situ diagnostics by X-ray Thomson scattering (XRTS) allows for measurements of material properties at warm dense matter (WDM) conditions relevant for…