相关论文: Crystal Structure Determination via Inverse EXAFS …
Results of resonant inelastic X-ray scattering (RIXS) measurements at Fe L-edges and electronic structure calculations of LiFeAs and NaFeAs are presented. Both experiment and theory show that in the vicinity of the Fermi energy, the density…
The in situ synchrotron high-energy X-ray powder diffraction (XRD) technique is highly utilized by researchers to analyze the crystallographic structures of materials in functional devices (e.g., battery materials) or in complex sample…
Material functionality can be strongly determined by structure extending only over nanoscale distances. The pair distribution function presents an opportunity to shift structural studies beyond idealized crystal models and investigate…
We introduce a rapid data acquisition and reconstruction method to image the crystalline structure of materials and associated strain and orientations at micrometer resolution using Laue diffraction. Our method relies on scanning a…
Uncertainty quantification (UQ) plays a critical role in verifying and validating forward integrated computational materials engineering (ICME) models. Among numerous ICME models, the crystal plasticity finite element method (CPFEM) is a…
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures,…
The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or…
Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materials science. We introduce CrystalGRW, a diffusion-based…
Solving crystal structures from powder X-ray diffraction (XRD) is a central challenge in materials characterization. In this work, we study the powder XRD-to-structure mapping using gradient descent optimization, with the goal of recovering…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
The properties of semiconductors and functional dielectrics are defined by their response in electric fields, which may be perturbed by defects and the strain they generate. In this work, we demonstrate how diffraction-based X-ray…
Three-dimensional electron diffraction (3DED) is a powerful technique providing for crystal structure solutions of sub-micron sized crystals too small for structure determination via X-ray techniques. The entry requirement, however, of a…
Angular x-ray cross-correlation analysis (XCCA) is an approach to study the structure of disordered systems using the results of coherent x-ray scattering experiments. Here, we present the results of simulations that validate our…
Extreme value analysis (EVA) uses data to estimate long-term extreme environmental conditions for variables such as significant wave height and period, for the design of marine structures. Together with models for the short-term evolution…
Describing the deviation of a real structure from a hypothetical higher-symmetry ideal can be a powerful tool to understand and interpret phase transitions. Here we introduce a simple yet effective metric that quantifies the degree of unit…
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for…
Most AI-for-Materials research to date has focused on ideal crystals, whereas real-world materials inevitably contain defects that play a critical role in modern functional technologies. The defects break geometric symmetry and increase…
In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction, which searches for stable structures given a chemical…
Fast and accurate prediction of optimal crystal structure, topology, and microstructures is important for accelerating the design and discovery of new materials. A challenge lies in the exorbitantly large structural and compositional space…