Intermixing tendencies in garnets: Pyrope and grossular

Marcel H.F. Sluiter, Victor Vinograd, Yoshiyuki Kawazoe

研究成果: Article査読

18 被引用数 (Scopus)

抄録

The composition-temperature-pressure phase diagram of pyrope-grossular solid solutions, in which Mg and Ca are guest species in a highly rigid aluminosilicate framework, is predicted using simple models for the mixing enthalpy and the vibrational excitations. The models are expected to elucidate general phase separation tendencies in mixtures of guest species. Size mismatch of guest species is shown to give a positive enthalpy of mixing, and vibrational effects are shown to favor phase separation at the side of the smaller guest species, while at the side of the larger guest species mixing is favored. This gives rise to asymmetrical miscibility gaps that are displaced toward the side of the smaller species; in the case of pyrope-grossular, toward pyrope. It is shown that a realistic description of phase stability can be obtained using very few electronic density functional total energy calculations, making it of particular relevance for large unit-cell systems.

本文言語English
論文番号184120
ページ(範囲)1-4
ページ数4
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
70
18
DOI
出版ステータスPublished - 2004 11月

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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