Elastic and electronic properties of XB2 (X=V, Nb, Ta, Cr, Mo, and W) with AlB2 structure from first principles calculations

Qi, Chao; Jiang, Yehua; Liu, Yangzhen; Zhou, Rong

doi:10.1016/j.ceramint.2013.11.026

Cited by 48 publications

(28 citation statements)

References 32 publications

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“…A more direct indicator of brittleness is Pugh's criteria (k = G/B) [26,29]. The criterion for ductility is k < 0.57 (1/k > 1.75); other scores denote brittle materials.…”

Section: Resultsmentioning

confidence: 99%

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First-principles calculations of the phase stability and the elastic and mechanical properties of η-phases in the WC–Co system

Kim

Suh

Kang

2016

Journal of Alloys and Compounds

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“…A more direct indicator of brittleness is Pugh's criteria (k = G/B) [26,29]. The criterion for ductility is k < 0.57 (1/k > 1.75); other scores denote brittle materials.…”

Section: Resultsmentioning

confidence: 99%

“…The cohesive energies of WC and W 2 C-ε are lower than those of the other η-phases, indicating that they are the most stable phases. In addition, we examined the mechanical stability of WC and the η-phases [20,24,26,29,30].…”

Section: Resultsmentioning

confidence: 99%

First-principles calculations of the phase stability and the elastic and mechanical properties of η-phases in the WC–Co system

Kim

Suh

Kang

2016

Journal of Alloys and Compounds

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“…Elastic properties are mainly determined by elastic modulus. Bulk modulus (B), Young's modulus (E), shear modulus (G), and Poisson's ratio (υ) can be calculated by Voigt-Reuss-Hill (VRH) approximation [31]. VRH approximation is mainly based on the symmetry of the crystal, which is the average value of the lower limit value of Voigt and the upper limit value of Reuss.…”

Section: Elastic Constant and Elastic Modulusmentioning

confidence: 99%

Mechanical Properties, Electronic Structures, and Debye Temperature of NixBy Compounds Obtained by the First Principles Calculations

Wang

Chang

et al. 2018

Crystals

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Mechanical properties, electronic properties, and Debye temperatures of Ni x B y (Ni 3 B, Ni 2 B, Ni 4 B 3 and NiB) compounds were obtained by the first principles calculations based on the density functional theory (DFT). The results showed that the formation enthalpy of the Ni x B y compounds were stable with negative formation enthalpy. NiB had the largest B, G, and E, and the smallest υ; it also had the highest hardness (10.8 GPa) and Debye temperature (681.8 K). Ni 4 B 3 had the strongest anisotropy. It was found that the valence bonds of the Ni x B y compounds studied were composed of both metal bond and covalent bond, and the mechanical properties and Debye temperature of the Ni x B y compounds increased with the increase of the B atomic ratio.

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“…The formation enthalpy and cohesive energy were determined as follows [ 23 , 42 ]:

where

is the formation enthalpy of the ZrB

;

is the cohesive energy of the ZrB

;

is the cohesive energy of Zr;

is the cohesive energy of B;

is the total energy of the ZrB

;

is the total energy of a Zr atom and

is the total energy of a B atom.…”

Section: Computational Methodsmentioning

confidence: 99%

New Zirconium Diboride Polymorphs—First-Principles Calculations

Maździarz

Mościcki

2020

Materials

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Two new hypothetical zirconium diboride (ZrB 2 ) polymorphs: (hP6-P6 3 /mmc-space group, no. 194) and (oP6-Pmmn-space group, no. 59), were thoroughly studied under the first-principles density functional theory calculations from the structural, mechanical and thermodynamic properties point of view. The proposed phases are thermodynamically stable (negative formation enthalpy). Studies of mechanical properties indicate that new polymorphs are less hard than the known phase (hP3-P6/mmm-space group, no. 191) and are not brittle. Analysis of phonon band structure and density of states (DOS) also show that the phonon modes have positive frequencies everywhere and the new ZrB 2 phases are not only mechanically but also dynamically stable. The estimated acoustic Debye temperature, Θ D , for the two new proposed ZrB 2 phases is about 760 K. The thermodynamic properties such as internal energy, free energy, entropy and constant-volume specific heat are also presented.

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Elastic and electronic properties of XB2 (X=V, Nb, Ta, Cr, Mo, and W) with AlB2 structure from first principles calculations

Cited by 48 publications

References 32 publications

First-principles calculations of the phase stability and the elastic and mechanical properties of η-phases in the WC–Co system

First-principles calculations of the phase stability and the elastic and mechanical properties of η-phases in the WC–Co system

Mechanical Properties, Electronic Structures, and Debye Temperature of NixBy Compounds Obtained by the First Principles Calculations

New Zirconium Diboride Polymorphs—First-Principles Calculations

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