Ab initio calculations of structural, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases

Sari, A.; Merad, G.; Abdelkader, H. Si

doi:10.1016/j.commatsci.2014.09.040

Cited by 18 publications

(3 citation statements)

References 43 publications

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“…Calculated values of bulk modulus, B and shear modulus, G are given in Table 3. To get the Young's modulus (Y), Poisson's ratio (ν), and shear anisotropy factor (A) at zero pressure, following well known identities are used [52]:…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

et al. 2018

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Structural, elastic and electronic band structure properties of A-15 type Nb-based intermetallic compounds Nb 3 B (B = Os, Pt, Au) have been revisited using first principles calculations based on the density functional theory (DFT). All these show excellent agreement with previous reports. More importantly, electronic bonding, charge density distribution and Fermi surface features have been studied in detail for the first time. Vickers hardness of these compounds is also studied. The Fermi surfaces of Nb 3 B contain both holeand electron-like sheets, the features of which change systematically as one move from Os to Au. The electronic charge density distribution implies that Nb 3 Os, Nb 3 Pt and Nb 3 Au have a mixture of ionic and covalent bondings with a substantial metallic contribution. The charge transfer between the atomic species in these compounds has been explained via the Mulliken bond population analysis and the Hirshfeld population analysis. The bonding properties show a good correspondence to the electronic band structure derived electronic density of states (DOS) near the Fermi level. Debye temperature of Nb 3 B (B = Os, Pt, Au) have been estimated from the elastic constants and show a systematic behavior as a function of the B atomic species. We have discussed implications of the results obtained in this study in details in this paper.

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Section: Mechanical Propertiesmentioning

confidence: 99%

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

et al. 2018

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“… 36 Young's modulus ( E ) and Poisson's ratio ( ν ) were also computed using the relationships: E = 9 B H G H /(3 B H + G H ) and ν = (3 B H − E )/(6 B H ), respectively. 37 The calculated values of B H , G H , E and ν , were compared with the previously reported DFT results, which are listed in Table 3 . It is well known that the value of bulk modulus describes the compressibility of a material.…”

Section: Resultsmentioning

confidence: 99%

A computational study of the thortveitite structure of zinc pyrovanadate, Zn₂V₂O₇, under pressure

2023

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“…Hill later proposed the arithmetic average of the two limits, which closely represents the practical situation. To get the bulk modulus (B) and shear modulus (G) (by Voigt-Reuss-Hill (VRH) method), Young's modulus (Y), Poisson's ratio (σ), and shear anisotropy factor (A) at zero pressure, the following formulae have been used [44][45][46][47][48][49]:…”

Section: Elastic Propertiesmentioning

confidence: 99%

Comparative Analysis of Physical Properties of Some Binary Transition Metal Carbides Xc (X = Nb, Ta, Ti): Insights From A Comprehensive Ab-Initio Study

et al. 2022

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Ab initio calculations of structural, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases

Cited by 18 publications

References 43 publications

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

A computational study of the thortveitite structure of zinc pyrovanadate, Zn₂V₂O₇, under pressure

Comparative Analysis of Physical Properties of Some Binary Transition Metal Carbides Xc (X = Nb, Ta, Ti): Insights From A Comprehensive Ab-Initio Study

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Ab initio calculations of structural, elastic and thermal properties of TiCr2 and (Ti,Mg)(Mg,Cr)2 Laves phases

Cited by 18 publications

References 43 publications

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

A computational study of the thortveitite structure of zinc pyrovanadate, Zn2V2O7, under pressure

Comparative Analysis of Physical Properties of Some Binary Transition Metal Carbides Xc (X = Nb, Ta, Ti): Insights From A Comprehensive Ab-Initio Study

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A computational study of the thortveitite structure of zinc pyrovanadate, Zn₂V₂O₇, under pressure