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Dergiler / Turkish Journal of Physics / 2014 / Cilt: 38 - Sayı: 1

Quantum chemical calculations of the polymorphic phase transition temperatures of ZnS, ZnSe, and ZnTe crystals

RAŞİT AHISKA
Dmytro FREIK
Taras PARASHCHUK
Igor GORICHOK
Sayfa
125–129
DOI
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Phase transformations \"sphalerite-wurtzite\" temperatures have been evaluated.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Molecular models of polymorphs modifications of zinc chalcogenides have been designed.
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Temel Bulgular & Veri:Based on the results of ab initio quantum chemical calculations of the crystal structure of clusters the temperature dependences of the Gibbs energy of sphalerite and of wurtzite have been found.
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Sonuç & Katkı:Phase transformations \"sphalerite-wurtzite\" temperatures have been evaluated.
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Zinc chalcogenides · sphalerite · wurtzite

Özet

Molecular models of polymorphs modifications of zinc chalcogenides have been designed. Based on the results of ab initio quantum chemical calculations of the crystal structure of clusters the temperature dependences of the Gibbs energy of sphalerite and of wurtzite have been found. Phase transformations \"sphalerite-wurtzite\" temperatures have been evaluated.

Abstract

Molecular models of polymorphs modifications of zinc chalcogenides have been designed. Based on the results of ab initio quantum chemical calculations of the crystal structure of clusters the temperature dependences of the Gibbs energy of sphalerite and of wurtzite have been found. Phase transformations \"sphalerite-wurtzite\" temperatures have been evaluated.

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Bu Makaleye Atıf Yap

AHISKA, R., FREIK, D., PARASHCHUK, T., GORICHOK, I. (2014). Quantum chemical calculations of the polymorphic phase transition temperatures of ZnS, ZnSe, and ZnTe crystals. Turkish Journal of Physics, Cilt: 38 - Sayı: 1, 125–129. https://ajindex.com/articles/377928

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Kaynakça (12)

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