Crystal structures and elastic properties of superhard<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ir</mml:mi><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ir</mml:mi><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>from f

Wu, Zhijian; Zhao, Erjun; Xiang, Hongping; Hao, Xianfeng; Liu, Xiaojuan; Meng, Jian

doi:10.1103/physrevb.76.054115

Cited by 1,459 publications

(290 citation statements)

References 54 publications

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“…As is known, for tetragonal crystals the mechanical stability under isotropic pressure can be judged from the following criterion: 27,28) C 11 ÀC 12 > 0;C 11 þC 33 À 2C 13 > 0;…”

Section: Resultsmentioning

confidence: 99%

First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure

Zhai

2012

Mater. Trans.

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First-principles calculations of the crystal structure and the elastic properties of tetragonal WN 2 have been performed with the plane-wave pseudopotential density functional theory method. The calculated structural parameters and elastic constants at zero pressure and temperature are in excellent agreement with the available theoretical results. The dependence of the elastic constants C ij , the aggregate elastic moduli B, G and the anisotropies on pressure have been investigated. WN 2 is a brittle system below about 66 GPa, whereas it becomes ductile under high pressure. By the elastic stability criteria, it is predicted that tetragonal WN 2 are not stable above 232.1 GPa.

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“…As is known, for tetragonal crystals the mechanical stability under isotropic pressure can be judged from the following criterion: 27,28) C 11 ÀC 12 > 0;C 11 þC 33 À 2C 13 > 0;…”

Section: Resultsmentioning

confidence: 99%

First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure

Zhai

2012

Mater. Trans.

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“…It is seen that all the Exp. [40] compounds under zero pressure provide the mechanical stability criteria [42][43][44][45][46]. The elastic constants C 11 , C 22 , and C 33 measure the a-, b-, and c-direction resistance to linear compression, respectively.…”

Section: Resultsmentioning

confidence: 99%

Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

et al. 2017

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“…A further analysis indicates that all the values of elastic constants satisfy the mechanical stability criteria for monoclinic system (Nye 1985;Wu et al 2007), which suggests that PbWO 4 -III is mechanically stable in the pressure range of 0-15 GPa. Figure 8 displays the pressure evolution of the elastic constants C ijkl .…”

Section: X-ray Diffractionmentioning

confidence: 99%

Effects of pressure on PbWO4-III

et al. 2013

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In a hydrostatic pressure environment condition and in manual milling, respectively, investigations of PbWO 4 -III (P2 1 /n) have been performed by X-ray diffraction and Raman scattering techniques. Experiments found that PbWO 4 -III keeps its monoclinic structure under hydrostatic pressures with the sample's anisotropic compressibility up to 14.6 GPa, but transforms to PbWO 4 -I (I4 1 /a) in a grinding process. The stability and variability of PbWO 4 -III depending on the strain states were also explored by first-principles calculations of elasticity. Calculations show PbWO 4 -III has an anisotropic compressibility and a ductile nature with increasing pressure up to 15 GPa.

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Crystal structures and elastic properties of superhardIrN2andIrN3from f

Cited by 1,459 publications

References 54 publications

First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure

First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure

Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Effects of pressure on PbWO4-III

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Crystal structures and elastic properties of superhardIrN2andIrN3from f

Cited by 1,459 publications

References 54 publications

First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure

First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure

Optical, electronic, and elastic properties of some A5B6C7ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Effects of pressure on PbWO4-III

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Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation