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 journalArticle

10 Citations (Scopus)

Abstract

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
Volume93
Issue number12
DOIs
StatePublished - Dec 1 2010

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Thermochemistry
Enthalpy
Thermodynamics
Neodymium
Garnets
Yttrium
Phase equilibria
Sintering
Aluminum
neodymium oxide

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

Cite this

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title = "First-principles thermochemistry and thermodynamic modeling of the Al 2O3-Nd2O3-SiO2-Y 2O3 pseudoquaternary system",
abstract = "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.",
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First-principles thermochemistry and thermodynamic modeling of the Al 2O3-Nd2O3-SiO2-Y 2O3 pseudoquaternary system. / Saal, James E.; Shin, Dongwon; Stevenson, Adam J.; Messing, Gary Lynn; Liu, Zi-kui.

In: Journal of the American Ceramic Society, Vol. 93, No. 12, 01.12.2010, p. 4158-4167.

Research output: Contribution to journalArticle

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