First-principles thermochemistry and thermodynamic modeling of the Al 2O3-Nd2O3-SiO2-Y 2O3 pseudoquaternary system

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

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


The Al2O3-Nd2O3-SiO 2-Y2O3 pseudoquaternary system was thermodynamically modeled with a focus on the phase equilibria concerning the sintering of neodymium-doped yttrium aluminum garnet, Nd:YAG ((Y 1-xNdx)3Al5O12). The Nd2O3-SiO2 and Nd2O 3-Y2O3 systems were evaluated. Due to the lack of experimental thermochemical data, first-principles calculations were used to predict the enthalpy of formation of Nd2SiO5 and the enthalpy of mixing of Nd in YAG. Isothermal sections of the Al2O 3-Nd2O3-SiO2, Al2O 3-Nd2O3-Y2O3, and Nd 2O3-SiO2-Y2O3 pseudoternary systems are presented.

Original languageEnglish (US)
Pages (from-to)4158-4167
Number of pages10
JournalJournal of the American Ceramic Society
Issue number12
StatePublished - Dec 1 2010

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

Fingerprint Dive into the research topics of 'First-principles thermochemistry and thermodynamic modeling of the Al <sub>2</sub>O<sub>3</sub>-Nd<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>-Y <sub>2</sub>O<sub>3</sub> pseudoquaternary system'. Together they form a unique fingerprint.

Cite this