Methods for storage of Gibbs energy data of substances. (June 2016)

• Record Type: Journal Article
• Authors: Hillert, Mats; Selleby, Malin
• Is Part Of: Calphad. Volume 53(2016)
• Page Start: 146
• Page End: 150
• Publication Date: 2016-06
• Subjects: Reference -- Calphad -- Third law; Phase diagrams -- Data processing -- Periodicals; Thermochemistry -- Data processing -- Periodicals; Diagrammes de phases -- Informatique -- Périodiques; Thermochimie -- Informatique -- Périodiques; Thermodynamica; Electronic journals; 541.363
• DOI: 10.1016/j.calphad.2016.02.003
• Languages: English
• ISSNs: 0364-5916

Abstract

Abstract: There are two popular methods for storing Gibbs energy data for pure substances. They are inspired by Planck and by Lewis and Randall and may appear as very different but it will be demonstrated that they only differ by the choice of references. The derivation of functions to be stored will then be described and a crude but very simple method for extending them to 0 K by interpolation instead of extrapolation will be presented. Abstract : Highlights: Lattice stability procedure for Gibbs energy of metastable allotropes is modified. Nernst's heat theorem for 0 K is satisfied. Effects on Gibbs energy and derived quantities are demonstrated with calculations. The method can also be applied to stoichiometric compounds.