Research Article
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The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation

Year 2023, Volume: 35 Issue: 1, 18 - 26, 30.03.2023

Tahsin Özer

https://doi.org/10.7240/jeps.1141264
Cited By: 1

Abstract

The mechanical and elastic properties of SbSeI compound under hydrostatic pressure of 0-40 kBar were investigated for the first time. Quantum Espresso software (QE) was used for all calculations. Elastic constants (Cij) were calculated using the ElaStic package distributed with the QE software and using the energy calculation method in this package. According to the elastic constants obtained, the SbSeI compound was found to be mechanically stable. The results obtained at ambient pressure were found to be in perfect agreement with the literature data. Mechanical properties (bulk modulus, shear modulus, Young's modulus, and Poisson’s ratio), anisotropy, linear compressibility, Debye temperatures, Vickers hardness, and minimum thermal conductivity of the SbSeI compound were calculated using these constants. As a result of the calculations, it was seen that the SbSeI compound is a soft (Vickers hardness < 10 GPa) and anisotropic material.

Keywords

SbSeI Pressure effect Mechanical properties Quantum Espresso

Supporting Institution

Scientific Research Projects Unit of Osmaniye Korkut Ata University

Project Number

OKÜBAP2018-PT2-001

Thanks

This work was supported by OKÜBAP (Scientific Research Projects Unit of Osmaniye Korkut Ata University) with the project number OKÜBAP2018-PT2-001.

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SbSeI'nin Anizotropik Elastik Özelliklerine Basıncın Etkileri: DFT Hesaplaması

Year 2023, Volume: 35 Issue: 1, 18 - 26, 30.03.2023

Tahsin Özer

https://doi.org/10.7240/jeps.1141264
Cited By: 1

Abstract

SbSeI bileşiğinin 0-40 kBar hidrostatik basınç altında mekanik ve elastik özellikleri ilk kez incelenmiştir. Tüm hesaplamalar için Quantum Espresso yazılımı (QE) kullanıldı. Elastik sabitler (Cij), QE yazılımı ile dağıtılan ElaStic paketi ve bu paketteki enerji hesaplama yöntemi kullanılarak hesaplanmıştır. Elde edilen elastik sabitlere göre SbSeI bileşiğinin mekanik olarak kararlı olduğu söylenebilir. Ortam basıncında elde edilen sonuçların literatür verileriyle mükemmel bir uyum içinde olduğu bulundu. SbSeI bileşiğinin mekanik özellikleri (yığın modülü, kesme modülü, Young modülü ve Poisson oranı), anizotropi, doğrusal sıkıştırılabilirlik, Debye sıcaklıkları, Vicker sertliği ve minimum termal iletkenliği bu sabitler kullanılarak hesaplandı.

Keywords

SbSeI Pressure effect Quantum Espresso mekanik özellikler

Project Number

OKÜBAP2018-PT2-001

References

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Details

Primary Language English
Journal Section Research Articles
Authors

Tahsin Özer 0000-0003-0344-7118

Project Number OKÜBAP2018-PT2-001
Early Pub Date March 29, 2023
Publication Date March 30, 2023
Published in Issue Year 2023 Volume: 35 Issue: 1

Cite

APA Özer, T. (2023). The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation. International Journal of Advances in Engineering and Pure Sciences, 35(1), 18-26. https://doi.org/10.7240/jeps.1141264
AMA Özer T. The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation. JEPS. March 2023;35(1):18-26. doi:10.7240/jeps.1141264
Chicago Özer, Tahsin. “The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation”. International Journal of Advances in Engineering and Pure Sciences 35, no. 1 (March 2023): 18-26. https://doi.org/10.7240/jeps.1141264.
EndNote Özer T (March 1, 2023) The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation. International Journal of Advances in Engineering and Pure Sciences 35 1 18–26.
IEEE T. Özer, “The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation”, JEPS, vol. 35, no. 1, pp. 18–26, 2023, doi: 10.7240/jeps.1141264.
ISNAD Özer, Tahsin. “The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation”. International Journal of Advances in Engineering and Pure Sciences 35/1 (March 2023), 18-26. https://doi.org/10.7240/jeps.1141264.
JAMA Özer T. The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation. JEPS. 2023;35:18–26.
MLA Özer, Tahsin. “The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation”. International Journal of Advances in Engineering and Pure Sciences, vol. 35, no. 1, 2023, pp. 18-26, doi:10.7240/jeps.1141264.
Vancouver Özer T. The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation. JEPS. 2023;35(1):18-26.

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