X-ray Diffraction (XRD)¶

X-ray Diffraction is a non-destructive technique for identifying crystal structures, phases, lattice parameters, crystallite sizes, and strain in materials.

Understanding XRD

For an overview of what XRD tells you and how it compares to other characterization techniques, see the Characterization Techniques explanation.

Overview¶

This schema package defines:

DTUXRDMeasurement - XRD measurements with parameters, scan configurations, and diffraction data

XRD measurements extend BaseMeasurement, providing:

Links to measured samples and instrument
Scan configuration (θ-2θ, rocking curve, pole figure, etc.)
X-ray source parameters (wavelength, power, slit sizes)
Detector settings and scan ranges
Diffraction patterns and peak data

Typical Usage¶

Select samples: Reference samples or libraries to measure
Configure scan: Set scan type, 2θ range, step size, dwell time
Set instrument: Document XRD instrument and configuration
Record conditions: X-ray source (Cu Kα, etc.), power, slits, atmosphere
Store data: Diffraction pattern, identified phases, lattice parameters
Link analysis: Reference Jupyter analysis for peak fitting, phase ID, etc.

Measuring Sample Positions

Measurements reference sample positions defined by specific coordinates on combinatorial libraries. Multiple positions can be measured on a single library (intact or cleaved) to map structural properties across composition space.

Key Parameters¶

X-ray source: Wavelength (Cu Kα1 = 1.5406 Å, etc.), power
Scan geometry: θ-2θ, grazing incidence, pole figure
Angular range: Start/stop angles, step size
Detector: Type, slit configuration, count time
Sample environment: Temperature, atmosphere, in-situ conditions

Measured samples: Samples created by Sputtering, Thermal Evaporation, RTP
Instrument: DTUInstrument (XRD system)
Complementary: XPS for composition, Raman for bonding
Analysis: Jupyter Analysis for peak fitting, phase identification

Schema Documentation¶

XRDMappingResult¶

inherits from: nomad_measurements.mapping.schema.MappingResult, nomad_measurements.xrd.schema.XRDResult1D

normalization:

The normalizer for the XRDMappingResult class.

Args: archive (EntryArchive): The archive containing the section that is being normalized. logger (BoundLogger): A structlog logger.

DTUXRDMeasurement¶

inherits from: nomad_measurements.xrd.schema.XRayDiffraction, nomad_dtu_nanolab_plugin.schema_packages.basesections.DtuNanolabMeasurement, nomad.datamodel.metainfo.plot.PlotSection, nomad.datamodel.data.EntryData

properties:

name	type
data_files	`str`	Data files containing the diffractograms shape=`['*']`
results	`XRDMappingResult`	The XRD results. sub-section, repeats