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 L. Messing; Zi Kui Liu

doi:10.1111/j.1551-2916.2010.03993.x

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 L. Messing, Zi Kui Liu

Multiscale Modeling & Materials by Desig

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

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-xNd_x)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 language	English
Pages (from-to)	4158-4167
Number of pages	10
Journal	Journal of the American Ceramic Society
Volume	93
Issue number	12
DOIs	https://doi.org/10.1111/j.1551-2916.2010.03993.x
State	Published - Dec 2010

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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.",

author = "Saal, \{James E.\} and Dongwon Shin and Stevenson, \{Adam J.\} and Messing, \{Gary L.\} and Liu, \{Zi Kui\}",

year = "2010",

month = dec,

doi = "10.1111/j.1551-2916.2010.03993.x",

language = "English",

volume = "93",

pages = "4158--4167",

journal = "Journal of the American Ceramic Society",

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T1 - First-principles thermochemistry and thermodynamic modeling of the Al 2O3-Nd2O3-SiO2-Y 2O3 pseudoquaternary system

AU - Saal, James E.

AU - Shin, Dongwon

AU - Stevenson, Adam J.

AU - Messing, Gary L.

AU - Liu, Zi Kui

PY - 2010/12

Y1 - 2010/12

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/78650330931

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DO - 10.1111/j.1551-2916.2010.03993.x

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SN - 0002-7820

VL - 93

SP - 4158

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JO - Journal of the American Ceramic Society

JF - Journal of the American Ceramic Society

IS - 12

ER -

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

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