SbSeI'nin Anizotropik Elastik Özelliklerine Basıncın Etkileri: DFT Hesaplaması

Öz

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.

Anahtar Kelimeler

• SbSeI
• Pressure effect
• Quantum Espresso
• mekanik özellikler

Proje Numarası

OKÜBAP2018-PT2-001

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

Öz

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.

Anahtar Kelimeler

• SbSeI
• Pressure effect
• Mechanical properties
• Quantum Espresso

Destekleyen Kurum

Scientific Research Projects Unit of Osmaniye Korkut Ata University

Proje Numarası

OKÜBAP2018-PT2-001

Teşekkür

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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