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Results for “dynamic diffraction”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ultrafast formation of a transient two-dimensional diamondlike structure in twisted bilayer graphene

Due to the absence of matching carbon atoms at honeycomb centers with carbon atoms in adjacent graphene sheets, theorists predicted that a sliding process is needed to form AA, AB', or ABC stacking when directly converting graphite into sp 3 bonded diamond. Here, using twisted bilayer graphene, which naturally provides AA and AB' stacking configurations, we report the ultrafast formation of a transient two-dimensional diamondlike structure (which is not observed in aligned graphene) under femtosecond laser irradiation. This photoinduced phase transition is evidenced by the appearance of bond lengths of 1.94 and 3.14 Å in the time-dependent differential pair distribution function using MeV ultrafast electron diffraction. Molecular dynamics and first-principles calculation indicate that sp 3 bonds nucleate at AA and AB' stacked areas in a moiré pattern. This work sheds light on the direct graphite-to-diamond transformation mechanism, which has not been fully understood for more than 60 years.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dynamic x-ray diffraction and nanosecond quantification of kinetics of formation of β -zirconium under shock compression

We report the atomic- and nanosecond-scale quantification of kinetics of a shock-driven phase transition in Zr metal. We uniquely make use of a multiple shock-and-release loading pathway to shock Zr into the β phase and to create a quasisteady pressure and temperature state shortly after. Coupling shock loading with in situ time-resolved synchrotron x-ray diffraction, we probe the structural transformation of Zr in the steady state. Our results provide a quantified expression of kinetics of formation of β-Zr phase under shock loading: transition incubation time, completion time, and crystallization rate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Diffraction imaging of light induced dynamics in xenon-doped helium nanodroplets

Time-resolved wide-angle coherent diffraction imaging of individual helium nanodroplets, doped with xenon and excited with an 800 nm NIR laser pulse. Raw and preprocessed pattern, together with useful metadata, are contained in HDF5 files. Every field in the H5 container comes with a description, under the field "description", and the actual data under the field "data". For further information about the dataset see the [ArXiv article](https://arxiv.org/abs/2205.04154 ) and Bruno Langbehn's [PhD thesis](https://depositonce.tu-berlin.de/handle/11303/13189).

FERMI FEL-1↗
DOE OSTI2022

Diffraction imaging of light induced dynamics in xenon-doped helium nanodroplets

Time-resolved wide-angle coherent diffraction imaging of individual helium nanodroplets, doped with xenon and excited with an 800 nm NIR laser pulse. Raw and preprocessed pattern, together with useful metadata, are contained in HDF5 files. Every field in the H5 container comes with a description, under the field "description", and the actual data under the field "data". For further information about the dataset see the [ArXiv article](https://arxiv.org/abs/2205.04154 ) and Bruno Langbehn's [PhD thesis](https://depositonce.tu-berlin.de/handle/11303/13189).

FERMI FEL-1↗
DOE OSTI2022

Virtual diffraction simulations using the quasi-coarse-grained dynamics method to understand and interpret plasticity contributions during in situ shock experiments

The dynamic deformation response of metallic materials has contributions from dislocations, deformation twinning, and plastic deformation. The current state-of-art techniques can detail the complex mechanistic history of deformation modes under shock loading in real-time using in situ X-ray diffraction (XRD). However, the capability of these experiments to unravel plasticity contributions is challenging due to limitations in interpreting results and the lack of validation from atomistic simulations. Molecular dynamics (MD) simulations can successfully capture various deformation modes in metals and complement experiments using simulated diffractograms at various stages of evolution. However, the difference in length and time scales of MD simulations and experiments is a substantial obstacle in completing and interpreting in situ diffractograms. Therefore, the existing modeling methods require various approximations to model defect evolution and interaction at the mesoscales. However, while using approximations to correlate the peak broadening behavior to the density of dislocations or the shifts/splitting due to the presence of twins, the interpretations of the plasticity contributions from diffractograms are non-trivial, especially when multiple modes of deformation may be operating. This viewpoint discusses combining a mesoscale modeling method called quasi-coarse-grained dynamics and virtual XRD to characterize the plasticity contributions in BCC metals from slip, twinning, and phase transformation behavior. Furthermore, the combined approach shows promise in bridging the mesoscale gap between the capabilities of atomic-scale simulations and in situ experiments to characterize the dynamic deformation of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A MHz X-ray diffraction set-up for dynamic compression experiments in the diamond anvil cell

An experimental platform for dynamic diamond anvil cell (dDAC) research has been developed at the High Energy Density (HED) Instrument at the European X-ray Free Electron Laser (European XFEL). Advantage was taken of the high repetition rate of the European XFEL (up to 4.5 MHz) to collect pulse-resolved MHz X-ray diffraction data from samples as they are dynamically compressed at intermediate strain rates (≤10 3 s −1 ), where up to 352 diffraction images can be collected from a single pulse train. The set-up employs piezo-driven dDACs capable of compressing samples in ≥340 µs, compatible with the maximum length of the pulse train (550 µs). Results from rapid compression experiments on a wide range of sample systems with different X-ray scattering powers are presented. A maximum compression rate of 87 TPa s −1 was observed during the fast compression of Au, while a strain rate of ∼1100 s −1 was achieved during the rapid compression of N 2 at 23 TPa s −1 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Dynamical Theory of X-Ray Diffraction in a Crystal with a Surface Grating of Another Material

A general theory is developed for dynamical X-ray diffraction in a crystal on the surface of which a lateral periodic structure of thin-film lines (strips) of another material is formed. On the basis of the model of edge forces, the fields of elastic lattice displacements in the substrate are calculated that arise as a result of formation of a lateral surface grating (SG). With the use of the formalism of diffraction of spatially restricted X-ray beams, solutions are obtained for the amplitudes of X-ray waves reflected from a crystal with an SG whose chemical composition differs from the composition of the substrate. A numerical simulation is carried out of X-ray diffraction in a silicon substrate with SGs of tungsten and SiO{sub 2} oxide. It is shown that the angular distributions of the scattering intensity by a silicon crystal with tungsten and oxide lines of identical size differ significantly, and the physical nature of such difference is established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Dynamical Theory of X-Ray Diffraction for Restricted Beams: III. Analysis of Experimental Data for a Porous Crystal

Using the dynamical theory of X-ray diffraction for restricted beams, we have performed quantitative analysis of the structure of an InP(001) porous crystal layer on the basis of experimental data obtained by high-resolution X-ray diffractometry. The parameters of the porous crystal have been determined by simulating coherent and diffuse scattering. The influence of the instrumental function and dynamical effects on the results of investigation has been demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

LDRD 226360 Final Project Report: Simulated X-ray Diffraction and Machine Learning for Optimizing Dynamic Experiment Analysis

This report is the final documentation for the one-year LDRD project 226360: Simulated X-ray Diffraction and Machine Learning for Optimizing Dynamic Experiment Analysis. As Sandia has successfully developed in-house X-ray diffraction tools for study of atomic structure in experiments, it has become increasingly important to develop computational analysis methods to support these experiments. When dynamically compressed lattices and orientations are not known a priori, the identification requires a cumbersome and sometimes intractable search of possible final states. These final states can include phase transition, deformation and mixed/evolving states. Our work consists of three parts: (1) development of an XRD simulation tool and use of traditional data science methods to match XRD patterns to experiments; (2) development of ML-based models capable of decomposing and identifying the lattice and orientation components of multicomponent experimental diffraction patterns; and (3) conducting experiments which showcase these new analysis tools in the study of phase transition mechanisms. Our target material has been cadmium sulfide, which exhibits complex orientation-dependent phase transformation mechanisms. In our current one-year LDRD, we have begun the analysis of high-quality c-axis CdS diffraction data from DCS and Thor experiments, which had until recently eluded orientation identification.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

X-ray diffraction study of phase transformation dynamics of Fe and Fe-Si alloys along the shock Hugoniot using an x-ray free electron laser

The x-ray free electron laser (XFEL) enables probing a highly compressed material response at the subnanosecond timescale. Here we exploit the ultrafast XFEL pulse to combine reflection x-ray diffraction and laser-driven shock compression to perform a study of the phase transformation and stability in Fe and Fe-Si alloys. Our approach enables us to observe that solid-solid phase transformations occur in Fe and Fe- Si 8.5 wt % in ≤ 130 ps at ~ 130 GPa; no transformation is observed in Fe- Si 16 wt % up to 110 GPa. Density functional theory calculations predict similar phase relations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dynamical Theory of X-Ray Diffraction for Restricted Beams: I. Coherent Scattering by a Porous Crystal

A dynamical theory of X-ray coherent scattering of spatially restricted beams in porous crystals has been developed. The solutions have been obtained for the amplitude transmission and reflection coefficients as functions of the beam size and structural characteristics of the crystal. The peculiarities of the formation of reciprocal space maps as well as vertical and transverse cross sections of coherent scattering by porous films, gradient structures, and superlattices have been demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quantification of Dynamic Scattering Effects in Molecular Crystals using Large Angle Rocking Beam Electron Diffraction

Electron crystallography provides a pathway to solve structure of small crystals (< 1um) in size, and thus overcomes difficult synthesis constraints involved in growing large crystals. Generally, electron diffraction data is collected in the form of integrated intensity using continuous rotation or by precession. The measured intensities in 3D are utilized for structure solution. Using this approach, structure solution of difficult crystals, such as small crystals of zeolites, metal-organic frameworks, molecular crystals, and proteins , can be solved by electron diffraction. However, electron structure solutions are regularly reported with higher Rvalues than x-ray or neutron diffraction. While similar structures are found despite the high R-values, the differences in the measure intensity and theory calculated intensity limit information that can be extracted by electron diffraction. Previous work demonstrated that including multiple-scattering effects significantly reduce the R-values . Thus, it is critical to be able to quantify the dynamical diffraction effects in molecular crystals.

Crystallography↗
DOE OSTI2025

Coordinated Cation Transport in Ti 3 C 2 T x MXene Membranes

Membrane nanofiltration is an attractive strategy for the selective recovery of high-demand metals from wastewater and brine. Effective sieving of ions in aqueous environments will require precise control over membranes’ nanochannel size and chemistry. Ti 3 C 2 T x MXene is an environmentally stable 2D material that can be processed into laminar membranes containing nanoscale interlayer spaces. The MXene interlayer environment depends on the ion species and amount of water intercalated between MXene sheets, and it is the major factor governing permeation and selectivity through MXene membranes. Coordinated ion–ion and ion-interlayer dynamics in the presence of complex mixtures can impact ion permeability and selectivity. Herein, we observe strong competitive effects between different cations (Li + , Na + , and Ca 2+ ) in binary mixtures, resulting in reduced selectivity when compared with single-salt permeability ratios. X-ray diffraction, molecular dynamics, and density functional theory simulations support the conclusion that cations with stronger attraction to MXene flakes can preferentially occupy the MXene nanochannels and hinder other ions via charge or size exclusion. In conclusion, elucidation of ion transport behavior in MXene under complex conditions will allow for more rational design of efficient ion-sieving membranes.

2D Materials↗