This project is still in development. When completed, we hope to have a robust method to determine the phase fraction of austenite in steels with metrics on the uncertainties and recommendations on methods to reduce the uncertainty.
- GENERAL INFORMATION
- SHARING/ACCESS INFORMATION
- DATA & FILE OVERVIEW
- METHODOLOGICAL INFORMATION
- BIBLIOGRAPHY
- 0.0.0 Development
Name: Adam Creuziger Institution: National Institute of Standards and Technology Address: 100 Bureau Drive, Gaithersburg, MD 20899 Email: adam.creuziger@nist.gov
Support for Adam Creuziger was provided by the National Institute of Standards and Technology (NIST), an agency of the Federal Government.
We plan to eventually deploy the Austenite Calculator as a web application. For now, one may run the application using Docker, or alternatively one can run the application locally from a custom conda enviroment using the provided yml file. Specific instructions for both options are below. To deploy a volume in docker, which enables interaction with the files created by the application, first create a volume (docker volume create [name of volume]) and then run the container mounted in said volume (docker run -d \ --name [name] \ --mount source=[volume name],target=[target directory]).
To run the file locally, first download the AusteniteCalculator repository (click 'Code' and then 'Download ZIP' at the main repository page). Then, build a GSAS conda environment using the following command (using a terminal with the working directory set to the main directory of the AusteniteCalculator project). This may take several minutes.
For this example, the conda environment was set to 'gsas-AustCalc'.
conda env create -f conda_gsas_env.yml
To update your existing conda environment use:
conda env update --name myenv --file conda_gsas_env.yml
Then, activate the environment with
conda activate gsas-AustCalc
Finally, navigate your terminal to the AusteniteCalculator/app/ folder, and then run
python app.py
to start the flask server. The application should then be visible at localhost:8050.
You may need to edit the app.py file before the import GSASIIscriptable as G2sc line so that the application can find your local installation of GSAS-II to use the scripting toolkit
Some of the uncertainty calculations use the package cmdstanpy (https://mc-stan.org/cmdstanpy/). We've run into some issues where the cmdstanpy package does not compile or install properly. It seems to be a known issue as of 4 Aug 2022, as indicated in their v2.30 User Guide. To fix the issue, users may need to compile cmdstanpy and any .stan files on their own by directly specifiying the compiler to use. I've included example paths for reference.
To recompile cmdstan with a specific compiler (Mac OS clang++):
Also looks like you need to rebuild stan each time https://discourse.mc-stan.org/t/struggling-to-get-cmdstan-working-on-mac-os-big-sur/19774/5
Make sure you're in the conda environment for the Austenite Calculator
cd <cmdstan directory inside conda environment> (/Users/creuzige/gsas2full/envs/stan-test/bin/cmdstan)
make clean-all
CXX=$(xcrun -f clang++) make build
Then we need to compile the .stan files in the Austenite Calculator. These commands need to be run from the cmdstan directory, but the full link to the location of the stan files is needed.
CXX=$(xcrun -f clang++) make /Users/creuzige/Documents/NIST_Research/GitHub/AusteniteCalculator/stan_files/one_sample
CXX=$(xcrun -f clang++) make /Users/creuzige/Documents/NIST_Research/GitHub/AusteniteCalculator/stan_files/multiple_samples
After MacOS update to Ventura, running make build, make ... /one_sample,
make ... /multiple_samples completed successfully without CXX definitions.
To run the application using Docker you will first need to install Docker (installation instructions can be found here). Once Docker is installed, download the AusteniteCalculator repository (click 'Code' and then 'Download ZIP' at the main repository page). After decompressing the file, navigate your terminal to the main directory of the project (the same level as Dockerfile). Then, run the following command to build the image:
docker build -t austenite_calculator .
This installs all necessary software (GSAS-II, python libraries, etc.) into a containerized Unix environment.
To run the container, run the following command:
docker run -d -p 8080:8050 --name my_container austenite_calculator
(-d for 'detached', -p specifies the port mapping, '--name' gives a name to the running container, and 'austenite_calculator' tells Docker which image to build the container from.) Then the app should be visible at localhost:8080 (accessed via your web browser).
To stop and remove the running container, run the following:
docker rm -f my_container
If you wish to run the container again, note that you do not need to run docker build again (unless you change the Dockerfile). You can simply run the docker run command.
Alternatively, you can run, stop, and remove the container using the Docker Desktop application. For more instructions on using Docker, see the official guide here.
Developing in an environment that mimics the production environment has a number of advantages, namely ensuring the OS, Python package versions, and GSAS installation are identical to those in the production environment. Consequently, moving from local development to the production environment will be seemless, and we can avoid the "but it works on my machine" problem. To do this, one can use the following steps:
- Be sure that all
CMDcommands are commented out in the Dockerfile (we will run these manually so that we have access to the process and can read outputs from the Flask server). - Spin up a container using the austenite calculator image with a bind mount to the local (outside of the running container) project directory (e.g.,
~/projects/AusteniteCalculator), using a command like the following:
docker run -p 8080:8050 -v ${pwd}:/root/AustCalc -it austenite_calculator /bin/bash
In addition to mapping the local files into the container, this comman gives the user a root access to a bash shell inside the Docker container. At this point, one can develop as if they were working locally, only the Python process is running in the container, in the production-like environment, instead of on the host OS. Changes made to files outside the container will be changed inside the container (and vice versa). To start the Flask (dev) server inside the container, run the following:
/root/g2full/bin/python3 app.py
This will start the Flask server, and the application should be visible at localhost:8080 (or whichever external port was chosen).
To get the goodness of fit and other parameters saved with the histogram, it's necessary to add additional result parameters to the refine_peaks subroutine in the GSASIIscriptable.py file. Lines to add have the > symbol below.
peaks['sigDict'] = result[0]
> self.data['Peak Fit Result']=result[1]
> self.data['Peak Fit Sig']=result[2]
> self.data['Peak Fit Rvals'] =result[3]
return result
Looks like that's been fixed in version 5358 if not before
See license.md.
The data/work is provided by NIST as a public service and is expressly provided “AS IS.” NIST MAKES NO WARRANTY OF ANY KIND, EXPRESS, IMPLIED OR STATUTORY, INCLUDING, WITHOUT LIMITATION, THE IMPLIED WARRANTY OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, NON-INFRINGEMENT AND DATA ACCURACY. NIST does not warrant or make any representations regarding the use of the data or the results thereof, including but not limited to the correctness, accuracy, reliability or usefulness of the data. NIST SHALL NOT BE LIABLE AND YOU HEREBY RELEASE NIST FROM LIABILITY FOR ANY INDIRECT, CONSEQUENTIAL, SPECIAL, OR INCIDENTAL DAMAGES (INCLUDING DAMAGES FOR LOSS OF BUSINESS PROFITS, BUSINESS INTERRUPTION, LOSS OF BUSINESS INFORMATION, AND THE LIKE), WHETHER ARISING IN TORT, CONTRACT, OR OTHERWISE, ARISING FROM OR RELATING TO THE DATA (OR THE USE OF OR INABILITY TO USE THIS DATA), EVEN IF NIST HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES.
None currently set.
None currently set.
Every change, will need to make the html files, use:
make html
in the sphinx_docs folder
Mandatory files:
- Diffraction data files. .xrdml is one type, and user may have more than one file. Currently only a single file is supported but I do want to keep that possibility open in design.
- Phase description files. These are the .cif files. Currently only two files are supported, but I’d like to again leave it open for more.
Kind of mandatory until we sort out a better solution:
- Instrument parameter data file. Ideally users will import a calibration file and have GSAS-II [1] generate this.
Many of these entries use data IDs developed in the NIST Center for Automotive Lightweighting (NCAL). They are retained to provide additional data provenance information.
| Filename | Description 1 | Description 2 | | AusteniteStabilityCalcs | M_s equation found in Steels by George Krauss, chapter 5, page 73 | M_D30 equation from the thesis of Darren Lewis "Influence of Compositional Variation on Deformation Induced Martensite Formation in Type 304 Stainless Steel"
| Filename | Data ID | Acquired by | Format | Description |
|---|---|---|---|---|
| E211110-AAC-001_005-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | LaB6 calibration sample |
| E211110-AAC-001_008-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | Fe LSS0411-23, 99.5% purity Fe powder in epoxy matrix. Powder was mesh size 325 (44 um), epoxy matrix density approximately 15% lower than loose powder. |
| E211110-AAC-001_012-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | 316L LSS0312-01, 316L powder in epoxy matrix. Composition given as Fe:Cr:Ni:Mo 67.5:17:13:2.5 (units unclear). Powder was mesh size 325 (44 um), epoxy matrix density approximately 15% lower than loose powder. |
| E211110-AAC-001_013-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | RA 0311-14, retained austenite reference material with pure Fe and 316L powder in epoxy matrix. Powder was mesh size 325 (44 um), epoxy matrix density approximately 15% lower than loose powder. Nominal phase fraction of 11.94% ± 2% |
| E211110-AAC-001_014-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | Normal direction (phi=0, chi=0) data of a Duplex steel sample S170606-RAU-007 |
| E211110-AAC-001_015-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | (phi=0, chi=30) data of a Duplex steel sample S170606-RAU-007 |
| E211110-AAC-001_016-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | (phi=60, chi=30) data of a Duplex steel sample S170606-RAU-007 |
| E211110-AAC-001_017-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | (phi=30, chi=54) data of a Duplex steel sample S170606-RAU-007 |
| E211110-AAC-001_018-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | (phi=90, chi=54) data of a Duplex steel sample S170606-RAU-007 |
These are files that describe the lattice information and composition information. Two files are likely needed for each phase, an austenite and ferrite phase.
| Filename | Created by | Description |
|---|---|---|
| austenite-Duplex.cif | Adam Creuziger | Duplex steel (B160506-AAC-001), composition from E160629-AAC-004. Bulk composition used for each phase, no alloying segregation by phase calculated. Source for lattice parameters? Source for Uiso? |
| ferrite-Duplex.cif | Adam Creuziger | Duplex steel (B160506-AAC-001), composition from E160629-AAC-004. Bulk composition used for each phase, no alloying segregation by phase calculated. Source for lattice parameters? Source for Uiso? |
| ferrite-PureFe.cif | Adam Creuziger | Duplex steel (B160506-AAC-001), composition from E160629-AAC-004. Uses lattice parameters and Uiso from ferrite-Duplex.cif |
| Filename | Instrument | Created by | Description |
|---|---|---|---|
| TestCalibration.instprm | Mines Empyrean | Adam Creuziger | Used Gonio_BB-HD-Cu_Gallipix3d[30-120]_New_Control_proper power.xrdml data to create calibration file. Not a recommended method, place holder for now. |
| BrukerD8_E211110.instprm | NIST MML Bruker D8 | Adam Creuziger | Used process from part 1 of https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/FindProfParamCW.htm and E211110-AAC-001_005-000_exported.csv as the data set. |
In the ExampleData folder, several subfolders have been made with collected example files.
Example data from a duplex steel ND direction, courtesy of Michael Cox.
| Filename | Data ID | Acquired by | Format | Description |
|---|---|---|---|---|
| Gonio_BB-HD-Cu_Gallipix3d[30-120]_New_Control_proper power.xrdml | L210209-MRC-001 | Michael Cox | XRDML | Normal direction (phi=0, chi=0) data of a Duplex steel (B160506-AAC-001) |
| Filename | Instrument | Created by | Description |
|---|---|---|---|
| TestCalibration.instprm | Mines Empyrean | Adam Creuziger | Used Gonio_BB-HD-Cu_Gallipix3d[30-120]_New_Control_proper power.xrdml data to create calibration file. Not a recommended method, place holder for now. |
These are files that describe the lattice information and composition information. Two files are likely needed for each phase, an austenite and ferrite phase.
| Filename | Created by | Description |
|---|---|---|
| austenite-Duplex.cif | Adam Creuziger | Duplex steel (B160506-AAC-001), composition from E160629-AAC-004. Bulk composition used for each phase, no alloying segregation by phase calculated. Source for lattice parameters? Source for Uiso? |
| ferrite-Duplex.cif | Adam Creuziger | Duplex steel (B160506-AAC-001), composition from E160629-AAC-004. Bulk composition used for each phase, no alloying segregation by phase calculated. Source for lattice parameters? Source for Uiso? |
Example data from a duplex steel, courtesy of Michael Cox.
| Filename | Data ID | Acquired by | Format | Description |
|---|---|---|---|---|
| Gonio_BB-HD-Cu_Gallipix3d[30-120]_New_Control_proper power.xrdml | L210209-MRC-001 | Michael Cox | XRDML | Normal direction (phi=0, chi=0) data of a Duplex steel (B160506-AAC-001) |
| Gonio_BB-HD-Cu_Gallipix3d[30-120]_New_Duplex_10b_I8_Angles_30_54.xrdml | L210209-MRC-001 | Michael Cox | XRDML | phi=30, chi=54 data of a Duplex steel (B160506-AAC-001) |
| Gonio_BB-HD-Cu_Gallipix3d[30-120]_New_Duplex_10b_I6_Angles_60_30.xrdml | L210209-MRC-001 | Michael Cox | XRDML | phi=60, chi=30 data of a Duplex steel (B160506-AAC-001) |
| Gonio_BB-HD-Cu_Gallipix3d[30-120]_New_Duplex_10b_I4_Angles_0_30.xrdml | L210209-MRC-001 | Michael Cox | XRDML | phi=0, chi=30 data of a Duplex steel (B160506-AAC-001) |
| Gonio_BB-HD-Cu_Gallipix3d[30-120]_New_Duplex_10b_I2_Angles_90_54_1.xrdml | L210209-MRC-001 | Michael Cox | XRDML | phi=90, chi=54 data of a Duplex steel (B160506-AAC-001) |
| Filename | Instrument | Created by | Description |
|---|---|---|---|
| TestCalibration.instprm | Mines Empyrean | Adam Creuziger | Used Gonio_BB-HD-Cu_Gallipix3d[30-120]_New_Control_proper power.xrdml data to create calibration file. Not a recommended method, place holder for now. |
These are files that describe the lattice information and composition information. Two files are likely needed for each phase, an austenite and ferrite phase.
| Filename | Created by | Description |
|---|---|---|
| austenite-Duplex.cif | Adam Creuziger | Duplex steel (B160506-AAC-001), composition from E160629-AAC-004. Bulk composition used for each phase, no alloying segregation by phase calculated. Source for lattice parameters? Source for Uiso? |
| ferrite-Duplex.cif | Adam Creuziger | Duplex steel (B160506-AAC-001), composition from E160629-AAC-004. Bulk composition used for each phase, no alloying segregation by phase calculated. Source for lattice parameters? Source for Uiso? |
Example data from a duplex steel, courtesy of Adam Creuziger.
| Filename | Data ID | Acquired by | Format | Description |
|---|---|---|---|---|
| E211110-AAC-001_014-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | Normal direction (phi=0, chi=0) data of a Duplex steel sample S170606-RAU-007 |
| E211110-AAC-001_015-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | (phi=0, chi=30) data of a Duplex steel sample S170606-RAU-007 |
| E211110-AAC-001_016-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | (phi=60, chi=30) data of a Duplex steel sample S170606-RAU-007 |
| E211110-AAC-001_017-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | (phi=30, chi=54) data of a Duplex steel sample S170606-RAU-007 |
| E211110-AAC-001_018-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | (phi=90, chi=54) data of a Duplex steel sample S170606-RAU-007 |
| Filename | Instrument | Created by | Description |
|---|---|---|---|
| BrukerD8_E211110.instprm | NIST MML Bruker D8 | Adam Creuziger | Used process from part 1 of https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/FindProfParamCW.htm and E211110-AAC-001_005-000_exported.csv as the data set. |
These are files that describe the lattice information and composition information. Two files are likely needed for each phase, an austenite and ferrite phase.
| Filename | Created by | Description |
|---|---|---|
| austenite-Duplex.cif | Adam Creuziger | Duplex steel (B160506-AAC-001), composition from E160629-AAC-004. Bulk composition used for each phase, no alloying segregation by phase calculated. Source for lattice parameters? Source for Uiso? |
| ferrite-Duplex.cif | Adam Creuziger | Duplex steel (B160506-AAC-001), composition from E160629-AAC-004. Bulk composition used for each phase, no alloying segregation by phase calculated. Source for lattice parameters? Source for Uiso? |
Retained austenite reference material produced by an external vendor by combining a ferritic and austenitic powder. Data set includes measurements of each powder as well.
| Filename | Data ID | Acquired by | Format | Description |
|---|---|---|---|---|
| E211110-AAC-001_005-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | LaB6 calibration sample |
| E211110-AAC-001_008-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | Fe LSS0411-23, 99.5% purity Fe powder in epoxy matrix. Powder was mesh size 325 (44 um), epoxy matrix density approximately 15% lower than loose powder. |
| E211110-AAC-001_012-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | 316L LSS0312-01, 316L powder in epoxy matrix. Composition given as Fe:Cr:Ni:Mo 67.5:17:13:2.5 (units unclear). Powder was mesh size 325 (44 um), epoxy matrix density approximately 15% lower than loose powder. |
| E211110-AAC-001_013-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | RA 0311-14, retained austenite reference material with pure Fe and 316L powder in epoxy matrix. Powder was mesh size 325 (44 um), epoxy matrix density approximately 15% lower than loose powder. Nominal phase fraction of 11.94% ± 2% |
These are files that describe the lattice information and composition information. Two files are likely needed for each phase, an austenite and ferrite phase.
| Filename | Created by | Description |
|---|
TO DO
| Filename | Instrument | Created by | Description |
|---|---|---|---|
| BrukerD8_E211110.instprm | NIST MML Bruker D8 | Adam Creuziger | Used process from part 1 of https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/FindProfParamCW.htm and E211110-AAC-001_005-000_exported.csv as the data set. |
NIST Standard Reference Material 487 (withdrawn).
| Filename | Data ID | Acquired by | Format | Description |
|---|---|---|---|---|
| E211110-AAC-001_019-000_exported.csv | E211110-AAC-001 | Adam Creuziger | csv | SRM 487-157, NIST retained austenite SRM 487 (withdrawn). Expected to contain 30% austenite. More information is available at https://doi.org/10.6028/NBS.SP.260-78 |
These are files that describe the lattice information and composition information. Two files are likely needed for each phase, an austenite and ferrite phase.
| Filename | Created by | Description |
|---|---|---|
| austenite-SRM487.cif | Adam Creuziger | 310 Stainless Steel, composition from NBS SP 260-78. Lattice parameters fit from datafile. Source for Uiso? |
| austenite-SRM487-high.cif | Caleb Schenck | 310 Stainless Steel, composition from https://www.theworldmaterial.com/aisi-310-stainless-steel/. Lattice parameters fit from datafile. Source for Uiso? |
| austenite-SRM487-low.cif | Caleb Schenck | 310 Stainless Steel, composition from https://www.theworldmaterial.com/aisi-310-stainless-steel/. Lattice parameters fit from datafile. Source for Uiso? |
| ferrite-SRM487.cif | Adam Creuziger | 430 Stainless Steel, composition from NBS SP 260-78. Lattice parameters fit from datafile. Source for Uiso? |
| ferrite-SRM487-high.cif | Caleb Schenck | 430 Stainless Steel, composition from https://www.theworldmaterial.com/astm-aisi-430-grade-stainless-steel/. Lattice parameters fit from datafile. Source for Uiso? |
| ferrite-SRM487-low.cif | Caleb Schenck | 430 Stainless Steel, composition from https://www.theworldmaterial.com/astm-aisi-430-grade-stainless-steel/. Lattice parameters fit from datafile. Source for Uiso? |
| Filename | Instrument | Created by | Description |
|---|---|---|---|
| BrukerD8_E211110.instprm | NIST MML Bruker D8 | Adam Creuziger | Used process from part 1 of https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/FindProfParamCW.htm and E211110-AAC-001_005-000_exported.csv as the data set. |
Simulated 3 phase data
In development. Using SRI supplement, Vulcan data for lattice parameters Just using pure Iron for simplicity Space Group 139 for alpha prime tetragonal
Space Group 194 for epsilon martensite based on: https://materialsproject.org/materials/mp-136/
But it's not really clear if this assumption is correct... Bhadeshia lists space groups (182, 194) for an epsilon carbide, but I don't think that's the same structure since it assumes a lot more carbon file:///Users/creuzige/Downloads/epsilon_Jang_MST_2020.pdf
Phase fraction mix (readout wt. fraction): 0.6 austenite (.750) 0.3 alpha prime (.188) 0.1 epsilon (0.063)
| Filename | Data ID | Acquired by | Format | Description |
|---|
These are files that describe the lattice information and composition information. Two files are likely needed for each phase, an austenite and ferrite phase.
| Filename | Created by | Description |
|---|
| Filename | Instrument | Created by | Description |
|---|---|---|---|
| BrukerD8_E211110.instprm | NIST MML Bruker D8 | Adam Creuziger | Used process from part 1 of https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/FindProfParamCW.htm and E211110-AAC-001_005-000_exported.csv as the data set. |
None at this time
[1] Toby, B. H., & Von Dreele, R. B. (2013). "GSAS-II: the genesis of a modern open-source all purpose crystallography software package". Journal of Applied Crystallography, 46(2), 544-549. doi:10.1107/S0021889813003531