Mechanical properties and electronic structures of the Hf–Si system: First-principles calculations

Liu, Qi‐Jun; Tian, Hao; Liu, Zheng‐Tang

doi:10.1016/j.ssc.2014.12.022

Cited by 15 publications

(8 citation statements)

References 40 publications

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“…Table 2 lists the calculated elastic constants of NbSi 2 with Nb-Va and Si-Va vacancies. It is clear that NbSi 2 and NbSi 2 with vacancies are mechanically stable at the ground state because the calculated elastic constants of these systems satisfy the Born stability criteria [32]. In addition, the calculated elastic constants of NbSi 2 are in excellent agreement with the theoretical results [15].…”

Section: Elastic Propertiessupporting

confidence: 66%

Influence of vacancy on structural and elastic properties of NbSi 2 from first-principles calculations

et al. 2016

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Section: Elastic Propertiessupporting

confidence: 66%

Influence of vacancy on structural and elastic properties of NbSi 2 from first-principles calculations

et al. 2016

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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%

“…The β‐ZrSi phase has the maximal Young's modulus, elucidating that the uniaxial tension and stiffness of β‐ZrSi phase are stronger than the other Zr–Si compounds. Shear modulus is another important physical quantity which directly corresponds to the bond angle change with applied shear stress for the given crystal and describes the resistance of materials to shape change . For the Zr–Si system, the shear modulus has similar change trend with Young's modulus.…”

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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“…Elastic constants reflect the resistance of a crystal to an applied external stress, whose values will provide valuable information about structural stability [15]. Based on the calculation results, all the In-Zr compounds conform to the corresponding standard of stability.…”

Section: Mechanical Propertiesmentioning

confidence: 91%

“…As shown in Table 4 the relation between bulk modulus and indium content is monotonically decreasing, which is equivalent to the resistance to volume deformation of the four compounds and the abrupt degradation of average bond strength of atoms with increasing indium content. The shape change capacity of material is usually reflected in the value of shear modulus [15]. The difference of this value between InZr 3 and -In 3 Zr is quite small.…”

mentioning

confidence: 99%

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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Mechanical properties and electronic structures of the Hf–Si system: First-principles calculations

Cited by 15 publications

References 40 publications

Influence of vacancy on structural and elastic properties of NbSi 2 from first-principles calculations

Influence of vacancy on structural and elastic properties of NbSi 2 from first-principles calculations

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

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

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