diff --git a/docs/database.md b/docs/database.md new file mode 100644 index 0000000..59b61a0 --- /dev/null +++ b/docs/database.md @@ -0,0 +1,21 @@ +--- +layout: default +title: Database +nav_enabled: true +nav_order: 5 +--- + +# Thermochemical Database + +## Database format +`equilipy` uses the data format (`.dat`) provided by ChemSage (also known as ChemApp). Detailed information about the database format can be found in [ChemApp_online-manual](https://gtt-technologies.de/software/chemapp/documentation/online-manual/). This data format is compatible with commercial programs like [FactSage](https://www.factsage.com/) and non-commercial programs such as [PyCalphad](https://pycalphad.org/docs/latest/) and [Thermochimica](https://github.com/ORNL-CEES/thermochimica). + +The current version of `equilipy` does not support `.tdb` database format. However, the conversion from `.tdb` to `.dat` is available in [FactSage7.3](https://www.factsage.com/). + +{: .warning } +The ChemSage `.dat` format was recently changed in [FactSage8.0+](https://www.factsage.com/). The new `.dat` format is not yet compatible with `equilipy`. + +## Example database +`equilipy` provides an example thermochemical database for the Al-Cu-Mg-Si quaternary system. Thermodynamic assessments of partinent unary, binary, and ternary systems were taken from [COST507](https://materialsdata.nist.gov/handle/11256/618). + +