First-principles characterisation of the pressure-dependent elastic anisotropy of SnO<sub>2</sub> polymorphs

Das, Pratik; Chowdhury, Ayesha Mahzabin; Mandal, Nibir; Arya, A.

doi:10.1080/14786435.2016.1177228

Cited by 20 publications

(11 citation statements)

References 33 publications

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“…The increase of elastic constants possesses different slopes, C 11 and C 33 are the largest, C 66 , C 12 , C 14 , C 44 follow, and C 13 is the minimum. However, elastic constant C 11 undergo a significant decline to 428 GPa from 1110 GPa when compressive strains changed to tensile, suggesting that the resistance to deformation along a ‐axis has been greatly weakened due to the values of C ij ( ij = 11, 22, 33) mean the ability of anti‐compression along the axis of a , b , c . The B H / G H ratio of T ‐BN versus pressure and biaxial strains are given in Figure b and d, which is regarded as basis for judging material being ductile or brittle .…”

Section: Resultsmentioning

confidence: 99%

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

Shi

Zhu

et al. 2019

Physica Status Solidi (b)

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The effects of hydrostatic pressure and biaxial strains on the elastic, electronic, and lattice vibrational properties of a new superhard material trigonal boron nitride (T‐BN) are studied by first‐principles calculation. The mechanical and dynamical stabilities of T‐BN are confirmed by elastic constants criteria and phonon dispersion curves. It is found that all elastic constants and elastic modulus increase (decrease) under pressure and compressive (tensile) strain ϵxx. The Vicker's hardness of every single chemical bond as well as the crystal is calculated by a microscopic model. The hardness of T‐BN 55.5 GPa is smaller than that in c‐BN (64 GPa) but increases significantly with increasing pressure and compressive ϵxx. The anisotropic index and anisotropic velocities, as well as the Debye temperature for T‐BN are also discussed. Moreover, the computational infrared absorption spectra exhibit significant blueshift under pressure and −5%<ϵxx<3%, while redshift of A3 and E4 modes can be observed when ϵxx>3%. Electronic calculation shows the T‐BN is an indirect band‐gap semiconductor, and energy gap decreases monotonically under computational conditions. Analysis based on density of states is conducted, clarifying the causes of bonding and bandgap changes in T‐BN.

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Section: Resultsmentioning

confidence: 99%

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

Shi

Zhu

et al. 2019

Physica Status Solidi (b)

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“…Ortorombik kristal sistemi 9 tane bağımsız elastik sabit ile karakterize edilebilir. Bu elastik sabitler aşağıda gösterildiği gibi matris formunda verilebilir [8,20]:…”

Section: Lineer Regresyon Modeli (Linear Regression Model)unclassified

“…Buradaki 'lerelastik sabitleri göstermektedir. Ortorombik yapılar için mekanik kararlılık kıstasları aşağıdaki eşitliklerle verilmektedir [8,20,21]:…”

Section: Lineer Regresyon Modeli (Linear Regression Model)unclassified

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

Özer

Karataşlı²,

Çabuk

2017

SAÜ Fen Bilimleri Enstitüsü Dergisi

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SnO2'nin sahip olduğu çeşitli özel ve özgün özellikleri birçok uygulamalar için onu yararlı malzeme yapmıştır. Malzemenin elastik sabitleri, mekanik, fiziksel ve kimyasal özellikleriyle yakın 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 incelendi. Hesaplanan elastik sabitler göstermektedir ki SnO2 mekanik olarak kararlıdır. Bulk modül, Debye sıcaklığı, Poisson oranı, Young modülü, shear modülü ve kristal anizotropisi gibi bazı fiziksel nicelikler hesaplanan verilerden türetilmiştir. CaCl2 tipinden α-PbO2 yapısına faz geçişi 12,13 GPa olarak elde edildi. SnO2'nin Debye sıcaklığı elastik modüller ve ses hızlarından hesaplandı. α-PbO2 yapısının hesaplanan ortalama sıkıştırılabilirliği doğal atmosfer basıncında x, y ve z yönlerinde 1,90 TPa-1 dır. Ayrıca, basınç kaynaklı örgü (elastik) sabitleri diğer hesaplamalar ile elde edilen sonuçlarla doğrudan karşılaştırma yapmak amacıyla regresyon denklem uyarlandı. Sonuçlar mevcut teorik ve deneysel verilerle kıyaslanmıştır.

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“…In recent time various experimental techniques, such as multi-anvil, diamond anvil and laser shock have been developed to perform mineralogical experiments under extremely high pressures and temperatures. A new line of theoretical mineral physics involves ab-initio calculations within the framework of density functional theory to calculate their thermodynamic properties (Dutta and Mandal 2012a, b, c, d;Das et al, 2016).…”

Section: Introductionmentioning

confidence: 99%

Current Trends of Geodynamic Research in India: A Review of Theoretical and Experimental Studies

Mandal¹

2016

Proceedings of the Indian National Science Academy

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This paper presents a review of the geodynamic studies, giving a special emphasis on the recent theoretical and experimental work in India. The geodynamic research has progressed broadly in the three major areas-physical states of Earth's interior, thermo-mechanical processes, and lithospheric slab dynamics. Understanding the physical properties of minerals under extreme pressures and temperatures is one of the major challenges in solid earth geophysics. This review provides an account of the theoretical studies in mineral physics in India, which primarily use ab-initio calculations to characterize the high-pressure behaviour of silicates and oxides, and discusses their implications in predicting geophysical discontinuities. A number of researchers in India are actively engaged in performing physical as well as numerical model experiments to study a range of thermo-mechanical processes, such as plumes in Earth's mantle, subduction of lithospheric slabs in convergent tectonic settings and evolution of the mid-oceanic ridges in divergent tectonic boundaries. This review summarizes the outcome of these studies in the perspective of current research trends in geodynamics.

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First-principles characterisation of the pressure-dependent elastic anisotropy of SnO₂ polymorphs

Cited by 20 publications

References 33 publications

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

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

Current Trends of Geodynamic Research in India: A Review of Theoretical and Experimental Studies

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First-principles characterisation of the pressure-dependent elastic anisotropy of SnO2 polymorphs

Cited by 20 publications

References 33 publications

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

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

Current Trends of Geodynamic Research in India: A Review of Theoretical and Experimental Studies

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First-principles characterisation of the pressure-dependent elastic anisotropy of SnO₂ polymorphs