Phase stability, electronic structure and mechanical properties of IrBx (x= 0.9, 1.1): First-principles calculations

Zhou, Zhaobo; Zhou, Xiaolong; Zhang, Kunhua

doi:10.1016/j.commatsci.2015.11.033

Cited by 16 publications

(8 citation statements)

References 29 publications

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“…As we all know, the Young's modulus usually is used to depict the resistance of a material toward uniaxial tension and stiffness of the solid . As shown in Table and Figure , Young's modulus varies with Si content.…”

Section: Resultsmentioning

confidence: 99%

Ab initio Insight Into the Structure and Properties of Zr–Si System

Shu

Guo

Zhan

2019

Physica Status Solidi (b)

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A first-principles investigation on the electronic structure, mechanical, and thermal properties of Zr-Si compounds has been investigated to prompt the development of new materials. The influence of Si content on mechanical and thermal properties is clarified. All the Zr-Si compounds are strikingly incompressible under uniaxial stress along x, y, and z axes. β-ZrSi possesses the strongest resistance to shape change and uniaxial tensions. α-ZrSi presents better performance of the resistance to volume change. The bulk modulus first increases and then decreases with the increase of the Si concentration. All the compounds exhibit brittle behavior. These zirconium silicides have relatively low bulk and shear modulus, but the shear anisotropy is strongly dependent on diverse directions. Debye temperature increases linearly with the increase of Si content. ZrSi 2 shows the best capacity of thermal conductivity. The minimum thermal conductivity in all the crystallographic directions is progressively increased with the increase of Si content except for β-ZrSi in the [010] direction.

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Section: Resultsmentioning

confidence: 99%

Ab initio Insight Into the Structure and Properties of Zr–Si System

Shu

Guo

Zhan

2019

Physica Status Solidi (b)

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“…is investigated through cohesive energy (E coh ) [29] and formation enthalpy (DH f ) [30] with the equations stated below:…”

Section: Thermodynamic Stabilitymentioning

confidence: 99%

Mechanical, structural, and thermodynamic properties of TaC-ZrC ultra-high temperature ceramics using first principle methods

Farhadizadeh

Ghomi

2020

Mater. Res. Express

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“…That is, the In-Zr compounds considered in this paper are all mechanically stable. The mechanical prospects for all compounds show that four Zr-In intermetallic compounds have stable structure [16].…”

Section: Mechanical Propertiesmentioning

confidence: 99%

“…Furthermore, we can estimate the structural stability of intermetallic compounds through different density of states at the Fermi levels [16]. Usually, the lower the value at Fermi levels, the more strong the stability of the structure.…”

Section: Electronic Propertiesmentioning

confidence: 99%

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The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

Guo¹,

Wu²,

Liu³

et al. 2016

Advances in Condensed Matter Physics

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The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT). The calculated formation enthalpies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level. Elastic properties have been taken into consideration. The calculated results on the ratio of the bulk to shear modulus (B/G) validate that InZr3has the strongest deformation resistance. The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus. The calculated theoretical hardness ofα-In3Zr is higher than the other In-Zr compounds.

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Phase stability, electronic structure and mechanical properties of IrBx (x= 0.9, 1.1): First-principles calculations

Cited by 16 publications

References 29 publications

Ab initio Insight Into the Structure and Properties of Zr–Si System

Ab initio Insight Into the Structure and Properties of Zr–Si System

Mechanical, structural, and thermodynamic properties of TaC-ZrC ultra-high temperature ceramics using first principle methods

The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

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