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

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.

Anahtar Kelimeler:

HfZnO3, Mekanik özellikler, Termodinamik özellikler, Erime Sıcaklığı, Vicker sertliği, Anizotropi

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

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.

Keywords:

HfZnO3, Mechanical properties, Thermodynamic properties, Vickers’s hardness, Anisotropy,

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