Publisher's Note: 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

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

doi:10.1103/physrevb.76.059904

Cited by 436 publications

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“…6), we estimate that the (asymptotic) Vickers hardness of ReB 2 and Re 2 C are about 20-30 GPa and 15-25 GPa, respectively, which are consistent with the experimental results. 4,8,9,17 This explains the differences between the measured (asymptotic) Vickers hardness (20)(21)(22)(23)(24)(25)(26)(27)(28)(29)(30) of ReB 2 and the previous theoretical hardness predications (35)(36)(37)(38)(39)(40)(41)(42)(43)(44)(45)(46)(47)(48)(49)(50) in which the normal compressive pressure beneath the indenter are neglected in the calculations. 58 The higher pure shear ideal strength of ReB 2 (35.3 GPa) and Re 2 C (27.2 GPa) suggests that they are suitable for applications in abrasive tools and wear-resistant coatings where compressive pressures normal to their scratching surfaces are not high.…”

Section: IV Conclusionmentioning

confidence: 94%

“…It is difficult to compress their volumes by hydrostatic pressure, which results in their high bulk moduli. However, in indentation hardness tests the uniaxial normal compressive pressure beneath the indenter can cause a large lateral volume expansion of the valence electrons in these structures as indicated by their large Poisson's ratios [19][20][21][22][23][24] . We examine how this lateral expansion affects the mechanical strength under indentation of these compounds with different chemical elements and compositions.…”

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confidence: 99%

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Indentation strength of ultraincompressible rhenium boride, carbide, and nitride from first-principles calculations

et al. 2012

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Section: IV Conclusionmentioning

confidence: 94%

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confidence: 99%

Indentation strength of ultraincompressible rhenium boride, carbide, and nitride from first-principles calculations

et al. 2012

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“…It indicates that cubic, rhombohedral, and monoclinic structures of LaNiO 3 are mechanically stable at zero temperature and zero pressure conditions. The appropriate stability criteria on C ij for different phases of material can be found elsewhere [44,45].…”

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confidence: 99%

Elastic properties of rhombohedral, cubic, and monoclinic phases of LaNiO 3 by first principles calculations

Masys

Jonauskas

2015

Computational Materials Science

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By applying density functional theory (DFT) approximations, we present a firstprinciples investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO 3 . In order to improve the accuracy of calculations, at first we select the most appropriate DFT approaches according to their performance in reproducing the low-temperature crystalline structure and the electronic density of states observed for the bulk LaNiO 3 . Then, we continue with the single-crystal elastic constants and mechanical stability for the most common rhombohedral as well as high-temperature cubic and strain-induced monoclinic phases. Together with the calculated single-crystal elastic constants, the deduced polycrystalline properties, including bulk, shear, and Young's moduli, Poisson's ratio, Vickers hardness, sound velocities, Debye temperature, and anisotropy indexes, remedy the existing gap of knowledge about the elastic and mechanical behaviour of LaNiO 3 , at least from a theoretical standpoint.

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“…Three independent constants for stable cubic crystals must be C ij (C 11 , C 12 and C44) and for stability and (C 11 −C 12 ) >0, C 11 >0, C 44 >0 ve 2(C 11 +C 12 ) >0 must provide Born-Huang criteria. 29,30 In this study Elastic constants for quasi-experimentally depending on Vegard Law. When Castep Program are used to calculate elastic constant for the Cd1 -x-y Zn x Hg y Te alloys, six number of elastic constants are obtained for tetragonal (P-4M2) structure.…”

Section: B Elastic Propertiesmentioning

confidence: 99%

Investigation of structural, electronic, elastic and optical properties of Cd1-x-yZnxHgyTe alloys

Tamer

2016

AIP Advances

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Structural, optical and electronic properties and elastic constants of Cd1-x-yZnx HgyTe alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers–Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard’s law. It is seen that results obtained from theory and experiments are all in agreement.

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Publisher's Note: Crystal structures and elastic properties of superhardIrN2andIrN3

Cited by 436 publications

References 0 publications

Indentation strength of ultraincompressible rhenium boride, carbide, and nitride from first-principles calculations

Indentation strength of ultraincompressible rhenium boride, carbide, and nitride from first-principles calculations

Elastic properties of rhombohedral, cubic, and monoclinic phases of LaNiO 3 by first principles calculations

Investigation of structural, electronic, elastic and optical properties of Cd1-x-yZnxHgyTe alloys

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