Related papers: The diffraction power of crystals with unknown ato…
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…
Polymorphs in molecular crystals are often very close in energy, yet they may possess markedly different physical and chemical properties. The understanding and prediction of polymorphism is of paramount importance for a variety of…
We demonstrate a smart laser-diffraction analysis technique for particle mixture identification. We retrieve information about the size, geometry, and ratio concentration of two-component heterogeneous particle mixtures with an efficiency…
This paper explores optimal methods for obtaining one-dimensional (1D) powder pattern intensities from two-dimensional (2D) planar detectors with good estimates of their standard deviations. We describe methods to estimate uncertainties…
We calculate the optical diffraction radiation generated by a bunch of high energy particles as they pass through a round hole within an annular metallic ring. We derive expressions for the differential angular spectrum in the far-field and…
(short version) Accurate determination of the coherent static structure factor of disordered materials containing proton nuclei is prohibitively difficult by neutron diffraction, due to the large incoherent cross section of $^1$H. This…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…
We describes a new approach for performing quantitative structure-factor analysis and density measurements of liquids using x-ray diffraction with a pink-spectrum x-ray source. The methodology corrects for the pink beam effect by performing…
The implementation and reliability of a quadratic diffusion Monte Carlo method for the study of ground-state properties of atoms are discussed. We show in the simple yet non-trivial calculation of the binding energy of the Li atom that the…
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…
Atoms and molecules can serve as sensitive probes of a possible variation of the fine structure constant $\alpha$ and electron-to-proton mass ratio $\mu$. Two types of sensitivity coefficients are often used to quantify and compare the…
We present an analysis of atomic diffraction due to the interaction of an atomic beam with a pair of Gaussian light pulses. We derive a simple analytical expression for the populations in different diffraction orders. The validity of the…
A single crystal of GdBaCo2O5.47(2) has been studied by means of X-ray diffraction. Appearance of superstructure reflections at T = 341.5(7) K gives an evidence of continuous transition to the phase with unit cell doubled along the shortest…
These tutorials introduce some basics of imaging with coherent X-rays, focusing on phase contrast. We consider the transport-of-intensity equation, as one particular method for X-ray phase contrast imaging among many, before passing on to…
Cross-spectral analysis is a mathematical tool for extracting the power spectral density of a correlated signal from two time series in the presence of uncorrelated interfering signals. We demonstrate and explain a set of conditions where…
This article considers the computational (acoustic) wave propagation in strongly heterogeneous structures beyond the assumption of periodicity. A high contrast between the constituents of microstructured multiphase materials can lead to…
Here we show that the low temperature phase of magnetite is associated with an effective, although fractional, ordering of the charge. Evidence and a quantitative evaluation of the atomic charges are achieved by using resonant x-ray…
Classifying a crystalline solid's phase using X-ray diffraction (XRD) is a challenging endeavor, first because this is a poorly constrained problem as there are nearly limitless candidate phases to compare against a given experimental…
The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is…
The chiral structure of liquid crystalline phases arises due to the intrinsic chirality of the constituent mesogens. While it is seemingly straightforward to quantify the macroscopic chirality by using, for instance, the cholesteric pitch…