C04
Project C04 focuses on creating large and consistent datasets for Co-based multinary oxide thin-film systems. To achieve this, combinatorial deposition of thin-film materials libraries combined with high-throughput characterization is used. Depending on the composition, spinel (AB2O4) or perovskite (ABO3) phases form, and the complexity of these libraries can be increased by systematically introducing additional elements such as Fe, V, Mn, Al, Ni, or Mo at the A- and B-sites. Their impact on electrical conductivity, microstructure, morphology, and crystallographic phases – all crucial properties for electrocatalytic applications – is analyzed. The aims of the project are to identify general trend-lines linking composition and structural properties (like phase constitution or morphology) with functional properties (like resistivity or catalytic activity) and to pinpoint the most promising materials compositions and structures for catalytic applications. To investigate the effect of crystallographic orientations, microcrystalline thin films with large grains (micrometer instead of nanometer range) are fabricated for OER measurements using SECCM. Additionally, thin films are prepared for post-processing in the form of flame-based treatment and laser treatment.
Mini Data Management Plan: Object Types in the RDMS
Scope and object hierarchy
In project C04, every Sample is a child of an Idea or Experiment Plan object, and all data objects are attached to the Sample as its children. This plan defines the object types used in the project, their file formats, and how objects of these types are linked.
Linking rules:
- Every Sample is linked to its parent Idea or Experiment Plan object.
- Every object of a child type is linked to exactly one parent Sample.
- A Volume Composition object has two parents: the Sample and the EDX CSV object it was generated from.
- Child objects are created in the order of the workflow: sample characterisation, then EDX, XRD and resistance measurements.
Samples and synthesis
Sample. C04 fabricates thin-film samples, so-called materials libraries, which contain composition gradients. Each materials library is stored in the RDMS as an object of type Sample, linked to its parent Idea or Experiment Plan. It carries a unique numeric identifier, which is also written on the sample box.
Substrate. For each materials library, the substrate type is recorded as a linked child object of the Sample.
Synthesis. For each materials library, a child object holds the main synthesis parameters of the thin-film library.
Photo. For each materials library, a child object holds a photograph of the library.
EDX analysis
The project determines the bulk (volume) composition of the materials libraries by energy-dispersive X-ray spectroscopy (EDX). The resulting documents are uploaded as children of the Sample.
EDX Raw. Raw data in .ipj and .txt formats.
EDX CSV. Processed results as .csv, or as .txt that the RDMS post-processes automatically on upload (the substrate elements are filtered out).
Volume Composition. When an EDX CSV file is processed, the RDMS creates 342 Volume Composition objects, one per measurement area of the MDI 342 grid. Each object holds the EDX result for its area and an integer property, Measurement area, with the area number. Each Volume Composition object is linked to two parents: the Sample and the EDX CSV object that produced it.
XRD analysis
X-ray diffraction (XRD) data pass through six processing steps. Each step produces one object type, and every XRD object is linked to its Sample (materials library).
- XRD Raw ZIP (gfrm): ZIP archive of the raw detector frames (
.gfrm). - XRD Cursor (evaic): the cursor file (
.evaic) used to integrate the raw frames. - XRD Integ. Raw ZIP (raw): ZIP archive of the integrated, merged frames from DIFFRAC.EVA before background subtraction, as a set of
.rawfiles. - XRD Integ. Raw ZIP (xy): the same integrated, merged frames before background subtraction, as a set of
.xyfiles. - XRD Bg. subtr. Raw ZIP (xy, x_y): ZIP archive only: background-subtracted integrated files in
.xy/.x_yformat (header plus a set of.xyfiles). - XRD Phase Overview CSV: CSV file only, listing the identified phases for every measurement area (columns: Index; Crystal Structure; IDs).
Resistance
HTTS Resistance CSV. CSV file with resistance data from HTTS measurements, linked to the Sample. Several CSV formats are supported; see the type documentation in the RDMS.
Type overview
| Area | Type | Format | Parent(s) |
|---|---|---|---|
| Samples | Sample | metadata (unique numeric ID) | Idea or Experiment Plan |
| Samples | Substrate | metadata | Sample |
| Samples | Synthesis | metadata (synthesis parameters) | Sample |
| Samples | Photo | image | Sample |
| EDX | EDX Raw | .ipj, .txt | Sample |
| EDX | EDX CSV | .csv, .txt (auto post-processed) | Sample |
| EDX | Volume Composition | created by the RDMS, 342 per EDX CSV | Sample + EDX CSV |
| XRD (step 1) | XRD Raw ZIP (gfrm) | ZIP of .gfrm | Sample |
| XRD (step 2) | XRD Cursor (evaic) | .evaic | Sample |
| XRD (step 3) | XRD Integ. Raw ZIP (raw) | ZIP of .raw | Sample |
| XRD (step 4) | XRD Integ. Raw ZIP (xy) | ZIP of .xy | Sample |
| XRD (step 5) | XRD Bg. subtr. Raw ZIP (xy, x_y) | ZIP of .xy/.x_y | Sample |
| XRD (step 6) | XRD Phase Overview CSV | .csv | Sample |
| Resistance | HTTS Resistance CSV | .csv (several formats) | Sample |
Please, be aware that data in this project are updated from mdi.matinf.pro tenant (Scientific Projects / CRC 247).