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

Tahsin Özer

Makale detayları

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

Yazarlar:

Tahsin Özer

Yayıncı:

Marmara University

Dergi:

International Journal of Advances in Engineering and Pure Sciences Vol.35 Issue 1, pp.18-26

Belge Tipi:

Makale

Yayın Tarihi:

3/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001286639

pISSN:

2636-8277

Anahtar kelimeler:

Özet:

 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, Youngs modulus, and Poissons 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.

 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, Youngs modulus, and Poissons 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.

 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, Youngs modulus, and Poissons 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.

 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.

Makale detayları

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

Yazarlar:

Tahsin Özer

Yayıncı:

Marmara University

Dergi:

International Journal of Advances in Engineering and Pure Sciences Vol.35 Issue 1, pp.18-26

Belge Tipi:

Makale

Yayın Tarihi:

3/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001286639

pISSN:

2636-8277

SbSeI

Pressure effect

Mechanical properties

Quantum Espresso

SbSeI

Pressure effect

Quantum Espresso

mekanik özellikler

Sayı

Makale detayları

Yazarlar: Tahsin Özer

Yayıncı: Marmara University

Dergi: International Journal of Advances in Engineering and Pure Sciences Vol.35 Issue 1, pp.18-26

Belge Tipi: Makale

Yayın Tarihi: 3/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001286639

pISSN: 2636-8277

Sayı

Yazarlar:

Tahsin Özer

Yayıncı:

Marmara University

Dergi:

International Journal of Advances in Engineering and Pure Sciences Vol.35 Issue 1, pp.18-26

Belge Tipi:

Makale

Yayın Tarihi:

3/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001286639

pISSN:

2636-8277