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Journals / Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi / 2026 / Cilt: 23 Sayı: 4

Investigation of Structural, Mechanical and Thermodynamic Properties of Cubic HfZnO3 Compound by Ab Initio Method

Kübik HfZnO3 Bileşiğinin Yapısal, Mekanik ve Termodinamik Özelliklerinin ab Initio Yöntemi ile İncelenmesi

Tahsin Özer(OSMANİYE KORKUT ATA ÜNİVERSİTESİ)0000-0003-0344-7118
Nihat Arıkan(OSMANİYE KORKUT ATA ÜNİVERSİTESİ)0000-0001-8028-3132
Ali İhsan(OSMANİYE KORKUT ATA ÜNİVERSİTESİ)0000-0002-3912-0670
Pages
858–864
Publication Date
2023-08-31
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AI Summary & Key Takeaways

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

Vibration energy, free energy, entropy, and specific heat capacity were evaluated at 0-800 K temperature with the Quasi-harmonic model.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The lattice parameter was estimated as 3.78 Å by the structural optimization of the cubic Pm-3m space group (no:221) HfZnO3 compound with the open-source Quantum Espresso (QE) code.
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Key Findings & Data:The elastic constants calculated at ambient pressure are C11(304,8), C12(134,3) and C44(19,1) GPa.
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Conclusion & Impact:Vibration energy, free energy, entropy, and specific heat capacity were evaluated at 0-800 K temperature with the Quasi-harmonic model.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:HfZnO3 · Mekanik özellikler · Termodinamik özellikler

Abstract

The lattice parameter was estimated as 3.78 Å by the structural optimization of the cubic Pm-3m space group (no:221) HfZnO3 compound with the open-source Quantum Espresso (QE) code. This calculated value is in perfect agreement with the previous theoretical work. The elastic constants calculated at ambient pressure are C11(304,8), C12(134,3) and C44(19,1) GPa. Mechanical and thermodynamic properties such as elastic modulus, anisotropy, hardness, melting temperature, Debye temperature from the calculated elastic constants were investigated. As a result of the calculations, it was seen that the HfZnO3 compound was mechanically stable, soft, and ductile. Vibration energy, free energy, entropy, and specific heat capacity were evaluated at 0-800 K temperature with the Quasi-harmonic model.

Özet

Açık kaynak Quantum Espresso (QE) kodu ile kübik, Pm-3m uzay grubu(no:221) HfZnO3 bileşiğinin yapısal optimizasyonu ile örgü sabiti 3,78 Å olarak tahmin edildi. Hesaplanan bu değer önceki teorik çalışma ile mükemmel uyum sağlamaktadır. Ortam basıncında hesaplanan elastik sabitleri C11(304,8), C12(134,3) ve C44(19,1) GPa. Hesaplanan elastik sabitlerinden elastik modül, anizotropi, sertlik, erime sıcaklığı, Debye sıcaklığı gibi mekanik ve termodinamik özellikler incelendi. Yapılan hesaplamalar sonucunda HfZnO3 bileşiği mekanik olarak kararlı, yumuşak ve sünek karakterde olduğu görüldü. Quasi-harmonik model ile 0-800 K sıcaklığında titreşim enerjisi, serbest enerji, entropi ve özgül ısı kapasitesi değerlendirildi.

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Cite This Article

Özer, T., Arıkan, N., İhsan, A. (2023). Investigation of Structural, Mechanical and Thermodynamic Properties of Cubic HfZnO3 Compound by Ab Initio Method. Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi, Cilt: 23 Sayı: 4, 858–864. https://doi.org/10.35414/akufemubid.1263710

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