First-principles calculations and thermodynamic modeling of the Al 2O3-Nd2O3 system

James E. Saal, Dongwon Shin, Adam J. Stevenson, Gary Lynn Messing, Zi-kui Liu

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

Using first-principles calculations, the enthalpies of formation of NdAlO3 and Nd4Al2O9 from neodymia and alumina are predicted to be -41.1 and -104.5 kJ/mol-form, respectively, and Nd4Al2O9 is predicted to be a stable compound at all temperatures up to its peritectic decomposition temperature. In the case of NdAlO3, where reported experimental enthalpies of formation differ, our predicted value is used to determine which experimental value is more accurate. The enthalpies of formation calculated by the first-principles method are combined with experimental phase equilibria to evaluate the Gibbs energies of phases in the Al2O3-Nd2O 3 system. The resulting Gibbs energy functions are compared with previous modelings of the system and are shown to be an improvement as more thermochemical data have been included. The combined first-principles/ thermodynamic modeling approach employed in the current work shows promise in enabling the evaluation of important ceramic systems in which experimental thermochemical data are scarce.

Original languageEnglish (US)
Pages (from-to)3355-3361
Number of pages7
JournalJournal of the American Ceramic Society
Volume91
Issue number10
DOIs
StatePublished - Oct 1 2008

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

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