Related papers: Phonons from neutron powder diffraction
We explore the possibility of extracting information about lattice dynamics in simple crystal structures from the neutron pair-density function (PDF) through inverse data analysis. Contrary to the claims by Dimitrov, Louca, and Roeder…
The study of phonon dynamics is pivotal for understanding material properties, yet it faces challenges due to the irreversible information loss inherent in powder inelastic neutron scattering spectra and the limitations of traditional…
The frst neutron powder diffraction based atomic pair distribution functions (PDFs) are reported from the new wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source at Oak Ridge National Laboratory. The spectrometer…
We examine the equations to obtain atomic pair distribution functions (PDFs) from x-ray, neutron and electron powder diffraction data with a view to obtaining reliable and accurate PDFs from the raw data using a largely \emph{ad hoc}…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
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…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…
Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…
The atomic pair distribution functions (PDF) of four powder samples of YBa2Cu3O6+x (x=0.25, 0.45, 0.65, 0.94) at 15 K have been measured by means of pulsed neutron diffraction. The PDF is modelled using a full-profile fitting approach to…
Phonons diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles as voids or amorphous-inclusions. The diffraction…
We investigated the crystal structure and lattice excitations of the ternary intermetallic stannide Ca3Ir4Sn13 using neutron and x-ray scattering techniques. For T > T* ~ 38 K the x-ray diffraction data can be satisfactorily refined using…
Due to their large coherent scattering cross section, diamond nanoparticles (DNPs) are considered as a promising candidate material for a new neutron reflector. For investigation of scattering cross sections of packed samples, we have…
The statistical approach is used to calculate the parton distribution functions (PDFs) of the nucleon. At first it is assumed that the partons are free particles and the light-front kinematic variables are employed to extract the Bjorken…
The Time-of-Flight and Neutron-Spin-Echo techniques have been applied for the research of ultrasonic effect at the cold neutron diffraction in mosaic single crystals (KBr and mica). It was found that h.f. ultrasound intensifies…
Powder X-ray Diffraction (PXRD) and Pair Distribution Function (PDF) analysis are well-established techniques for investigation of atomic configurations in crystalline materials, and the two are related by a Fourier transformation. In PXRD…
The parton distributions functions (PDFs) derived from the NNLO QCD analysis of existing light-targets deep-inelastic-scattering data are presented. The NLO and NNLO PDFs are compared in order to analyze perturbative stability of the…
This article introduces software called Phonon Explorer that implements a data mining workflow for large datasets of the neutron scattering function, S(Q, {\omega}), measured on time-of-flight neutron spectrometers. This systematic approach…
Atomic undercoordination, charge injection, mechanical and thermal activation mediate the properties of a material intrinsically by bond relaxation from one equilibrium to another while the phonon spectrometrics probes the ever-unexpected…
A general spherical harmonics method is described for extracting anisotropic pair distribution functions (PDF) in this work. In the structural study of functional crystallized materials, the investigation of the local structures under the…