Related papers: Crystal structure solution from experimentally det…
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid states chemistry and physics. Pair distribution function (PDF) analysis of X-Ray or neutron total scattering data has proven to be a…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
An image plate (IP) detector coupled with high energy synchrotron radiation was used for atomic pair distribution function (PDF) analysis, with high probed momentum transfer \Qmax $\leq 28.5$ \RAA from crystalline materials. Materials with…
Equations for the reduced structure function and atomic pair distribution function (PDF) of a textured polycrystalline sample are formulated in terms of the orientational distribution function (ODF) and the structure function from a single…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
We present a method for predicting the space group of a structure given a calculated or measured atomic pair distribution function (PDF) from that structure. The method utilizes machine learning models trained on more than 100,000 PDFs…
Many disordered 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). The viability of reverse Monte…
As originally designed [Zhang & Donahue (2024), Acta Cryst. A80, 2370248.], after one cycle of calculation, the single-atom R1 (sR1) method required a user to intelligently determine a partial structure to start the next cycle. In this…
Solving crystal structures from kinematical X-ray or electron diffraction patterns of single crystals requires many more diffracted beams to be recorded than there are atoms in the structure, since the phases of the structure factors can…
A new method for solving small X-ray structures with up to couple of hundreds of atoms in the unit cell has been developed. The method works by locating atoms one-by-one via global minimization of a newly defined single-atom R1 factor in…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
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…
Atom arrangement plays a critical role in determining material properties. It is, therefore, essential for materials science and engineering to identify and characterize distinct atom configurations. Currently, crystal structures can be…
This paper explores the lowest data resolution at which the partial structure R1 (pR1) method can determine a small-molecule crystal structure. Three specific structures have been studied. For a structure having 4 S atoms out of total 32…
We present an algorithm to extract the distance list from atomic pair distribution functions (PDFs) in a highly automated way. The algorithm is constructed via curve fitting based on a Debye scattering equation model. Due to the non-convex…