Related papers: Pair distribution function analysis driven by atom…
In this work, we investigate the radiation-induced segregation (RIS) resulting from the coupling between the atomic and point defect (PD) fluxes towards the structural defects of the microstructure. This flux coupling depends on the…
An atomistic study of the order-effect occurring in Li$_{x}$CoO$_{2}$ at $x=0.5$ is presented and an explanation for the computationally and experimentally observed dip in the Li diffusivity is proposed. Configurations where a single…
Many crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF) obtained from powder diffraction data. In…
Elementary-reaction models for H2/O2 combustion were evaluated and optimized through a collaborative workflow, establishing accuracy and characterizing uncertainties. Quantitative findings were the optimized model, the importance of…
The microstructural parameters like the average domain size, effective domain size at a particular crystallographic direction and microstrain within the domains of titanium and Ti-5%Ta-2%Nb, irradiated with 116 MeV O5+ ion, have been…
We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined…
We compute both electron- and phonon transmissions in thin disordered silicon nanowires. Our atomistic approach is based on tight-binding and empirical potential descriptions of the electronic and phononic systems, respectively. Surface…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…
The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a…
The functionality of materials is determined by their composition and microstructure, that is, the distribution and orientation of crystalline grains, grain boundaries and the defects within them. The characterisation of the material's…
We investigate the impact of uniaxial strain on atomic shifts, dipolar interactions, polarization and electric permittivity in TiO$_2$ (rutile) by using two different implementations of density functional theory. It is shown that…
We perform a next-to-next-to-leading order (NNLO) analysis of nuclear parton distribution functions (nPDFs) using neutral current charged-lepton ($\ell ^\pm$ + nucleus) deeply inelastic scattering (DIS) data and Drell-Yan (DY) cross-section…
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated…
The size-dependent structure of CdSe nanoparticles, with diameters ranging from 2 to 4 nm, has been studied using the atomic pair distribution function (PDF) method. The core structure of the measured CdSe nanoparticles can be described in…
We report global analysis results of experimental data for nuclear structure-function ratios F_2^A/F_2^{A'} and proton-nucleus Drell-Yan cross-section ratios sigma_{DY}^{pA}/sigma_{DY}^{pA'} in order to determine optimum parton distribution…
We present Fanto10, a new ensemble of NLO error parton distribution functions (PDFs) in a charged pion that provides the most detailed estimate of uncertainties from experimental, theoretical, and methodological sources in order to enable…
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to understand and design perovskite materials. However, tests on the…
In this article we obtain a new set of nuclear parton distribution functions (nuclear PDFs) at next-to-leading order and next-to-next-to-leading order accuracy in perturbative QCD. The common nuclear deep-inelastic scattering (DIS) data…
We have presented the results of our next-to-next-to-leading order (NNLO) QCD analysis of nuclear parton distribution functions (nuclear PDFs) [Phys. Rev. D 93 (2016) 014026, arXiv:1601.00939 [hep-ph]] using all available neutral current…
Supersonic turbulence results in strong density fluctuations in the interstellar medium (ISM), which have a profound effect on the chemical structure. Particularly useful probes of the diffuse ISM are the ArH$^+$, OH$^+$, H$_2$O$^+$…