- Note: If part of the figure is missing, please use "Configure subplots".
- sudo apt update
- sudo apt -y install python3-pip
- pip3 install -U pip setuptools
- pip3 install -U pycalphad==0.10.3
- git clone https://github.com/pycalphad/pycalphad.git
- cd pycalphad
- cd examples
- git clone https://github.com/by-student-2017/pycalphad-v.0.10.3-examples.git
- cd pycalphad-v.0.10.3-examples
- cd ~/pycalphad-v.0.10.3-examples
- cd Al-Mg
- python3 binary-AlMg.py
- cd ~/pycalphad-v.0.10.3-examples
- cd Nb-Re
- python3 binary-NbRe-gibbs_free_energy.py
- cd ~/pycalphad-v.0.10.3-examples
- cd Al-Cu-Y
- python3 ternary-AlCuY.py
- python3 ternary-AlCuY-enthalpy.py
- cd ~/pycalphad-v.0.10.3-examples
- cd Cr-Fe-Mo
- python3 ternary-CrFeMo.py
- It would be good to compare the results with OpenCALPHAD.
- cd ~/pycalphad-v.0.10.3-examples
- cd Cr-Fe-Ni
- python3 ternary-CrFeNi.py
- It would be good to compare the results with OpenCALPHAD.
- CoCrFeNiV.TDB-R3.txt: A thermodynamic description of the Co-Cr-Fe-Ni-V system for high-entropy alloy (HEA) design
- cd ~/pycalphad-v.0.10.3-examples
- cd Mo-Ni-Re
- (You can get mmc1.TDB from TDBDB (https://avdwgroup.engin.brown.edu/)
- mv mmc1.TDB Cri_2015.TDB
- python3 ternary-MoNiRe.py
- An example of changing the order of element descriptions.
- cd ~/pycalphad-v.0.10.3-examples
- cd B-Fe-Nd
- (You can get bfend_hal.tdb from CPDDB (Multicomponent Systems))
- python3 ternary-BFeNd.py
- An example of changing the order of element descriptions.
- cd ~/pycalphad-v.0.10.3-examples
- cd Al-Cr-Ni
- (You can get alcrni_dup.tdb from CPDDB (Multicomponent Systems))
- python3 ternary-AlCrNi.py
- An example of changing the order of element descriptions.
- cd ~/pycalphad-v.0.10.3-examples
- cd LiCoO2-CoO2
- python3 binary-LiCoO.py
- cd ~/pycalphad-v.0.10.3-examples
- cd Cs-Li-fix-Cl_test
- python3 phase-diagram.py
- NIMS: CPDDB: https://cpddb.nims.go.jp/ (There are some files that cannot be read properly. It takes some time to register, but it is free to use.)
- TDBDB: https://avdwgroup.engin.brown.edu/ , https://www.sciencedirect.com/science/article/pii/S0364591618300099 (Open Access)
- MatCalc, Open free databases: https://www.matcalc-engineering.com/index.php/databases , https://doi.org/10.1016/j.calphad.2023.102531 (Open Access)
- MatCalc6: https://www.matcalc.at/index.php/databases/open-databases
- Available open databases: https://www.opencalphad.com/databases.html
- https://github.com/pycalphad/pycalphad/tree/develop/examples
- NIST (Solder Systems): https://www.metallurgy.nist.gov/phase/solder/solder.html
- https://www.nist.gov/mml/materials-science-and-engineering-division/thermodynamics-and-kinetics-group/published-diffusion
- JAEA: https://migrationdb.jaea.go.jp/cgi-bin/db_menu.cgi?ej=1&title=TDB
- Computational Thermodynamics, Free databases: http://www.met.kth.se/~bosse/BOOK/databases/databases.html
- nanocem CemGEMS: https://cemgems.org/cemdata/about-cemdata/
- GEMS: https://gems.web.psi.ch/TDB/?forprint
- MINES: https://geoinfo.nmt.edu/mines-tdb/
- Thermo-Chimie: https://www.thermochimie-tdb.com/
- SGTE Pure: https://www.sgte.net/en/free-pure-substance-database
- ATAT: https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/
- TDB-6: https://www.oecd-nea.org/jcms/pl_22166/thermochemical-database-tdb-project
Usage (TDBDB: https://avdwgroup.engin.brown.edu/)
- Elements : Mo Ni Re
- (click) Search
- Use interactive 3D: [(check)]
- (click) Preview(experimental!)
- (Compare graphe and pycalphad results)
- Paper: https://www.sciencedirect.com/science/article/pii/S0364591618300099 (Open Access)
- Workshop 2021: https://www.youtube.com/watch?v=RuqtvRHQML4
- Workshop 2020/12/08: https://www.youtube.com/watch?v=S-iOcrQlsnU
- Workshop 2020/11/11: https://www.youtube.com/watch?v=FeITSRUhHQs
- Workshop 2020/08/24: https://www.youtube.com/watch?v=cDGX5XOeWJQ&t
- SciPy 2015/07/16: https://www.youtube.com/watch?v=30oiHIPjSJI, https://www.youtube.com/watch?v=iT1qeGg6Qbs&t
- ESPEI: https://www.youtube.com/watch?v=4mSRpLFtMps
- ESPEI: https://www.youtube.com/watch?v=T8oAnV8gZmQ
- Examples: https://pycalphad.org/docs/latest/examples/index.html
- FAQ: https://github.com/pycalphad/pycalphad/blob/1563bc4cc7754d2925a73d6e4aa76bb22abbb7d4/docs/faq.rst#L50
- Issues: https://github.com/pycalphad/pycalphad/issues
- Gitter: https://app.gitter.im/#/room/#pycalphad_pycalphad:gitter.im
- Package: https://pycalphad.org/docs/latest/api/pycalphad.html
- Phases research lab: https://phaseslab.com/pycalphad/
- ResearchGate: https://www.researchgate.net/publication/311959120_pycalphad_CALPHAD-based_Computational_Thermodynamics_in_Python
- Al-Mg-Zn (Qiu et al. (2015)) from TDBDB (https://avdwgroup.engin.brown.edu/)
mv mmc1.TDB Qiu_2015.TDB
sudo apt -y install nkf
nkf -w Qiu_2015.TDB > Qiu_2015_en.TDB
python3 ternary-AlMgZn.py
# need "nkf" for "UnicodeDecodeError: 'utf-8' codec can't decode byte 0xfc in position 193546: invalid start byte"
- Al-Mg-Zn (almgzn_hay.tdb from CPDDB at 15:00 Dec/08/2023): read error
Line 170: "3000 Unary5.0 N !" => "3000 N Unary5 !"
Line 205: Remove "6000 N 2019Hay", i.d., => "CONSTITUENT ALMG_G :MG : AL,MG,ZN : AL,MG,ZN : !"
- Fe-Nb-Ni_test folder (Enriched_dataseTDB_V2.txt)
Line 79: => "$ FUNCTION GNIBCC 298.15 +8715.084-3.556*T+GHSERNI#; 6000 N !"
Line 175: => "+GHSERCO#; 1768 Y"
Line 985: => "+2*GHSERWW#+4*GHSERFE#; 6.00000E+03 N REF:12 !"
Line 1183: => "+12*GHSERCR#; 6000 N REF:211 !"
- Fe-Nb-Ni_test folder (CORRECTdatabase.txt)
Line 96: => "$ FUNCTION GCOBCC 298.14 +2938-.7138*T+GHSERCO#; 6000 N !"
Line 100: => "$ FUNCTION GNIBCC 298.15 +8715.084-3.556*T+GHSERNI#; 6000 N !"
Line 1061: => "+2*GHSERWW#+4*GHSERFE#; 6.00000E+03 N REF:12 !"
Line 1310: => "+12*GHSERCR#; 6000 N REF:211 !"
Line 1358-1373: Write "$" at the beginning of the line.
- conds: 0 => 1e-4 for ZeroDivisionError: float division (Sometimes the problem can be solved by changing the temperature to be calculated.)
- Regarding "C_S", I looked at the Thermo-Calc manual but couldn't understand it well. I would like to request that readers provide information to correct this issue. Currently, the "C_S" part in the test folder has been deleted with a comment. It would be fine if it had the same state diagram as the paper, but please be careful when handling it.
- Folders related to hydrogen storage material: Mg-Mn-Ni, H-La-Ni, H-Nd-Ni
- The test folder is a check to see if a ternary phase diagram can be drawn (including simple TDB file modifications). Normally, I would like to check whether the figure matches the figure in the paper, but since research funding in Japan is extremely uneven (therefore, the paper must be ordered based on copyright law), it is not easy to check. Another reason is that I don't have any achievements, so it's not easy to apply for research funding.
- This project (modified version) is/was partially supported by the following :
- meguREnergy Co., Ltd.
- ATSUMITEC Co., Ltd.
- Without the support of "meguREnergy Co., Ltd." and "ATSUMITEC Co., Ltd.", I would not have been able to develop the examples to the level shown on this github. I would like to express my sincere gratitude.
- I received permission from Dr. T. Abe of NIMS to post the revised version of TDB. I would like to express my gratitude to you. (11/Dec/2023 12.04)
- OS: Microsoft Windows 11 Home 64 bit
- BIOS: 1.14.0
- CPU： 12th Gen Intel(R) Core(TM) i7-12700
- Base Board：0R6PCT (A01)
- Memory：32 GB
- GPU: NVIDIA GeForce RTX3070
- WSL2: VERSION="22.04.1 LTS (Jammy Jellyfish)"
- Python 3.10.12
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