Related papers: Pair distribution function analysis driven by atom…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
Tensor-polarized twist-3 parton distribution functions (PDFs) $f_{LT}(x)$ are calculated for the spin-1 deuteron by using twist-2 relations, which are similar to the Wandzura-Wilczek relation and the Burkhardt-Cottingham sum rule in the…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
We conduct numerical experiments to determine the density probability distribution function (PDF) produced in supersonic, isothermal, self-gravitating turbulence of the sort that is ubiquitous in star-forming molecular clouds. Our…
Three dimensional difference pair distribution functions from X-ray and neutron diffraction experiments are reported for yttria stabilized zirconia (Zr$_{0.82}$Y$_{0.18}$O$_{1.91}$). We use a quantitative analysis of the signatures in the…
The availability of neutron spallation-source instruments that provide total scattering powder diffraction has led to an increased application of real-space structure analysis using the pair distribution function. Currently, the analytical…
As molecular dynamics is increasingly used to characterize non-crystalline materials, it is crucial to verify that the numerical model is accurate enough, consistent with experimental data and can be used to extract various characteristics…
The xPDFsuite software program is described. It is for processing and analyzing atomic pair distribution functions (PDF) from X-ray powder diffraction data. It provides a convenient GUI for SrXplanr and PDFgetX3, allowing the users to…
A zero-dimensional (volume-averaged) and a pseudo-one-dimensional (plug-flow) model are developed to investigate atmospheric-pressure plasma jet devices operated with He, He/O$_2$, He/N$_2$ and He/N$_2$/O$_2$ mixtures. The models are…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
Cubic energy materials such as thermoelectrics or hybrid perovskite materials are often understood to be highly disordered. In GeTe and related IV-VI compounds, this is thought to provide the low thermal conductivities needed for…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
This paper calculates the elastic form factors for nucleons based on generalized parton distributions using an extended new ansatz introduced in http://dx.doi.org/10.1103/PhysRevC.105.025202 (Phys. Rev. C 105, no.2, 025202 (2022)).…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
This study investigates Mn-Zn ferrites (nominal composition \ce{Mn_{0.5}Zn_{0.5}Fe2O4}, MZF) substituted with tetravalent (\ce{Si^{4+}}), trivalent (\ce{Co^{3+}}), and divalent (\ce{Ca^{2+}}, \ce{Mg^{2+}}, \ce{Sn^{2+}}) ions. We…
The electronic properties of TiO$_2$ nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO$_2$ nanostructure are studied in terms of adsorption energy, average energy gap variation and…
Ionic conduction in crystalline solids is conventionally understood to proceed via atomic-scale defects such as vacancies or interstitials. Here, by addressing the long-standing structural ambiguity of high-temperature tetragonal tantalum…
In the present Ph.D. Thesis we report an experimental investigation on the effects of gamma- and beta-ray irradiation and of subsequent thermal treatment on many types of a-SiO2 materials, differing in the production methods, OH- and…
Laser annealing offers a promising route to back end of the line fabrication of ferroelectric thin film transistors based on hafnium-zirconium oxide (HZO). Due to the wide band gap of this material, previous reports have studied the…
With full knowledge of a material's atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterisation techniques. For example, electron…