Investigation of structural and dynamic properties in α -PbO2 phase of SnO2 under pressure

Year 2017, Volume: 21 Issue: 3, 411 - 419, 01.06.2017

Tahsin Özer , Muhammet Karataşlı , Süleyman Çabuk

https://doi.org/10.16984/saufenbilder.298940

Abstract

SnO2 has various specific and unique properties, which make this material very useful for many
applications. The elastic constants of materials are very important because they are closely associated
with the mechanical, physical and chemical properties. The structural and elastic constants of SnO2 were
investigated using density functional theory (DFT) as implemented in VASP software. The lattice
parameters, atomic positions and elastic constants were studied up to pressure of 18 GPa. The calculated
elastic constants indicate that SnO2 is mechanically stable. Some fundamental physical quantities such as
bulk modulus, Debye temperature, Poisson’s ratio, Young's modulus, shear modulus, and crystal
anisotropy were derived calculated data. The phase transition from CaCl2 – type to α-PbO2 structure is
obtained at 12.13 GPa. The Debye temperature of SnO2 was computed from the elastic moduli and sound
velocities. The computed average linear compressibility of α-PbO2 structure is 1.90 TPa-1 in the x, y and z
direction at ambient pressure. Also, the pressure-induced lattice (elastic) constants were fitted to the
regression equation in order to make direct comparison to results obtained by other calculations. The
results were compared with available theoretical and experimental data.  

Keywords

SnO2, α-PbO2 structure, elastic constants, bulk modulus, Debye temperature

Basınç altında α -PbO2 fazındaki SnO2’nın yapısal ve dinamik özelliklerinin araştırılması

Abstract

SnO₂ birçok
uygulamalar için çok yararlı malzeme yapan çeşitli özel ve özgün özellikleri vardır.
Malzemenin elastik sabitleri mekanik, fiziksel ve kimyasal özellikleri ile
ilişki kurduğu için çok önemlidir. SnO₂’nın yapısal ve elastik
sabitleri VASP yazılımı kullanılarak Yoğunluk Fonksiyonel Teorisi (DFT) ile araştırılmıştır.
Örgü parametreleri, atomik konumlar ve elastik sabitler 18 GPa’ya kadar değişik
basınçlarda çalışıldı. Hesaplanan elastik sabitler göstermektedir ki SnO₂
mekanik olarak kararlıdır.  Bulk modül,
Debye sıcaklığı, Poisson oranı,  Young
modülü, shear modülü, kristal anizotropisi gibi bazı fiziksel nicelikler
hesaplanan verilerden türetilmiştir.  CaCl₂ tipinden α-PbO₂ yapısına
faz geçişi  12,13 GPa  elde edildi.  SnO₂’nin Debye sıcaklığı elastik
modüller ve ses hızlarından hesaplandı. Ortam basıncında x, y ve z yönlerinde α-PbO₂’nin
ortalama sıkıştırıla bilirliği 1,90 TPa^-1 dır.

Ayrıca, basınç kaynaklı örgü
(elastik) sabitleri diğer hesaplamalar ile elde edilen sonuçlarla doğrudan
karşılaştırma yapmak amacıyla regresyon denklemine uyduruldu. Sonuçlar mevcut
teorik ve deneysel verilerle kıyaslanmıştır.

Keywords

SnO2, α-PbO2 yapı, elastik sabitler, bulk modül, Debye sıcaklığı

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