ThreeD-XRD

Introduction

3D-XRD is a technique allowing you to track individual grains within a polycristalline sample. It was developed by several groups around the world. In our case in Lille, we rely on the implementation of the group that was in the Riso National Laboratory in Denmark and ESRF, as implement in the Fable package.

The Fable package is described on the fable website and the following paper

Henning O. Sørensen, Søren Schmidt, Jonathan P. Wright, Gavin B. M. Vaughan, Simone Techert, Elspeth F. Garman, Jette Oddershede, Jav Davaasambuu, Karthik S. Paithankar, Carsten Gundlach, and Henning F. Poulsen (2012). Multigrain crystallography. Zeitschrift für Kristallographie - Crystalline Materials: 227, pp. 63-78. doi: 10.1524/zkri.2012.1438.

The first application of 3D-XRD for high pressure research is described in the following paper

C. Nisr, G. Ribárik, T. Ungár, G. B. M. Vaughan, P. Cordier, S. Merkel (2012). High resolution three-dimensional X-ray diffraction study of dislocations in grains of mggeO3 post-perovskite at 90 gpa, Journal of Geophysical Research 117, B03201. doi: 10.1029/2011JB008401.

Please make a reference to those two papers if you make any use of what is written here.

Manuals and stuff

A random collection of useful links

the fable website
Darren Dale's Conda recipes for high-energy diffraction microscopy
A manual for ImageD11
A manual from CHESS and DTU Near- eld mapping with box beam using FABLE and GrainSweeper.3D
Jon Wright'manual on Making a centre of mass grain map using the fable python module: ImageD11/makemap.py

3D-XRD at high pressure

In our processing, there are two main differences compared to regular 3D-XRD

diamond anvil cell data is dirty, with single crystal diffraction spots from the diamond anvils, and need to be cleaned,
we sometimes use high resolution images for extracting fine features of the diffraction images.

Both of these particularities justify the development of customize software.

3D-XRD data analysis workflow

General workflow

converting the diffraction data into EDF, if necessary,
- EDF Files
- Data collected at id11 at ESRF
- Data collected at P02 in Petra III
- Data collected at id27 at ESRF
filtering and cleaning the data for removing diamond spots, DAC shadows, and the powder signal,
extracting peaks,
indexing peaks and locate grains within the sample,

Supplementary workflow for high-resolution 3D-XRD

correlate indexed peaks with their high resolution counterparts,
integrate and analyze the profile of the high resolution peaks,
extract experimental contrast factors using CMWP,
calculate the theoretical contrast factors for your sample,
match the experimental and theoretical contrast factors and extract defects types and densities.