Data

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

• The database .dat files are in standard 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_V3.1_Fluorides_Func.dat
  • MSTDB-TC_V3.1_Fluorides_No_Func.dat
  • MSTDB-TC_V3.1_Chlorides_No_Func.dat
  • MSTDB-TC_V3.1_Chlorides_Func.dat
• Please note the distinction between the “Func” and “No_Fun” files as described
  below.
  • The content of each of the fluoride or chloride .dat files is identical, and either is compatible with FactSage® 8.2 and later versions.
  • Only the .dat files with names containing “Functions” are compatible with FactSage® version 8.1.
  • Only the .dat file with the name containing “No_Functionsare compatible with FactSage® 8.0 or earlier versions.

Additional documentation that is provided with the data files are

• A brief description of what is new or different in Ver. 3.1 compared Ver. 2.
• Important notes related to specific systems for which there are issues with the representations.
• A changelog which lists updates/additions tracing back to Ver.1.2.
• Readme files in the code.ornl readable format for each of the major directories of the repository. These files provide details and explanations for the files within each major directory.

The remaining sections of this document provide the lists of the assessed systems and modeled solutions within the current MSTDB-TC version with reference numbers corresponding to a list of citations that describe the development of the values and models for that system.  Those references are provided in a table at the bottom of this document, and although a number of references are indicated as “in preparation” they are all soon to be completed and will be made available.  Regardless, data and other information related to a system for which a publication is not yet available can be requested and that information will be provided.

A requested addition in Ver. 3.1 are the thermodynamic models and values for the noble metal systems assessed by Kaye et al.[1] and the Gibbs energy functions of the noble gases from SGPS database [2].

[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.