TY - JOUR
T1 - The Thermodynamic Database Database
AU - van de Walle, Axel
AU - Nataraj, Chiraag
AU - Liu, Zi Kui
N1 - Funding Information:
This research was supported by ONR under grant N00014-17-1-2202 , and by Brown University through the use of the facilities at its Center for Computation and Visualization. This work uses the Extreme Science and Engineering Discovery Environment (XSEDE) resource Stampede 2 at the Texas Advanced Computing Center through allocation TG-DMR050013N, which is supported by National Science Foundation grant number ACI-1548562 .
Publisher Copyright:
© 2018 The Authors
PY - 2018/6
Y1 - 2018/6
N2 - 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.
AB - 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.
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U2 - 10.1016/j.calphad.2018.04.003
DO - 10.1016/j.calphad.2018.04.003
M3 - Article
AN - SCOPUS:85045246836
SN - 0364-5916
VL - 61
SP - 173
EP - 178
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
ER -