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Journals / 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
Pages
125–129
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Phase transformations \"sphalerite-wurtzite\" temperatures have been evaluated.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Molecular models of polymorphs modifications of zinc chalcogenides have been designed.
📊
Key Findings & Data: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.
💡
Conclusion & Impact:Phase transformations \"sphalerite-wurtzite\" temperatures have been evaluated.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Zinc chalcogenides · sphalerite · wurtzite

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.

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.

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Cite This Article

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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