Data

The MSTDB-TC library of Gibbs energy relations includes the following files:

• The database .dat files are in the FactSage® ChemSage ASCII format and contain all vapor species, compounds, and solutions within MSTDB-TC for fluoride- and chloride-based systems, each including reciprocal iodide components. Distinct .dat files are provided for fluoride and chloride systems utilizing the following file names
  •  MSTDB-TC_V4.0_Fluorides_Func.dat
  • MSTDB-TC_V4.0_Fluorides_No_Func.dat
  • MSTDB-TC_V4.0_Chlorides_No_Func.dat
  • MSTDB-TC_V4.0_Chlorides_Func.dat
• Whether the user utilizes “Func” or “No_Func” files depend on their version of the FactSage® code as defined below.
  • The content of each of the fluoride or chloride .dat files are identical, and either the “Func” or “No_Func” are compatible with FactSage® 8.2 or later versions.
  • Only the .dat files with names containing “Func” are compatible with FactSage® version 8.1.
  • Only the .dat files with the name containing “No_Func.” are compatible with FactSage® 8.0 or earlier versions.

Additional documentation beyond that here provided are

•  A brief description of what is new or different in Ver. 4.0 compared Ver. 3.1
•  A table of ternary systems that include sources of the representations and identifying well understood/represented composition-temperature regions and those that are less certain.
• Readme files in code.ornl readable format is provided for each of the major directories of the repository. These files provide details and explanations for the files within each.

Thermodynamic models and values for the noble metal systems were obtained Kaye et al.[1] and the Gibbs energy functions of the noble gases from the SGPS database [2] from the Scientific Group Thermodata Europe (SGTE) as was the case for Ver 3.1.

[1] Kaye, M.H., B.J. Lewis, and W.T. Thompson. “Thermodynamic Treatment of Noble Metal Fission Products in Nuclear Fuel.”
Journal of Nuclear Materials 366, no. 1–2 (2007): 8–27. https://doi.org/10.1016/j.jnucmat.2006.11.014.
[2] Dinsdale, A T. “SGTE DATA FOR PURE ELEMENTS.” Calphad 15, no. 4 (1991): 317–425.