The Thermodynamic Database Database

Axel van de Walle, Chiraag Nataraj, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


This paper describes an effort to organize the condensed phases thermodynamic data freely available in electronic form within the scientific literature through the design of a special-purpose search engine indexing data electronically available in the “thermodynamic database” (TDB) format. This focus is motivated by the fact that it is widely used and can be readily read or imported into most thermodynamic modeling software. This form of data also provides a rather complete thermodynamic description of a given system and thus enables researchers to generate any phase diagram cross-section of interest, a capability typically not available in traditional phase diagram handbooks. For convenience, users can quickly preview selected cross sections directly online. In designing this system, special emphasis was devoted to ensuring that the bibliographic references of the original data sources are transparently reported and to providing links to the original data sources, rather than the data itself, in order to enforce access rights. This effort was made possible by combining and building upon a number of key components, such as the CALPHAD journal's supplementary information section, the NIMS database, the NIST materials data repository, the Crossref bibliographic service, and various thermodynamic (OpenCalphad, ATAT) and graphical (gnuplot, XTK) software.

Original languageEnglish (US)
Pages (from-to)173-178
Number of pages6
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
StatePublished - Jun 2018

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications


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