Insights into the physical properties of a new 211 MAX phase Nb2CuC

Hadi, M. A.; Kelaidis, Nikolaos; Naqib, S. H.; Islam, A. K. M. A.; Chroneos, Alexander; Вовк, Р. В.

doi:10.1016/j.jpcs.2020.109759

Cited by 29 publications

(22 citation statements)

References 98 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The non-central force is the characteristic of brittle materials. The nature of chemical bonding is found to be purely covalent or totally metallic for a crystal whose Poisson's ratio is 0.1 or 0.33 6 . All compositions of Ti 3 (Al 1−x Si x )C 2 possess the values between these two characteristic values and exhibit partially metallic and covalent nature.…”

Section: Resultsmentioning

confidence: 99%

“…The Poisson's ratio v is used to predict many physical properties of materials. The stability of a compound against shear can be predicted by a low Poisson's ratio 6 . Thus all compositions of Ti 3 (Al 1−x Si x )C 2 are stable against shear.…”

Section: Resultsmentioning

confidence: 99%

“…Thus all compositions of Ti 3 (Al 1−x Si x )C 2 are stable against shear. The interatomic forces in crystalline solids can be predicted as central forces if their Poisson's ratios range from 0.25 to 0.50, otherwise they will be non-central forces 6 . Clearly, all compositions of Ti 3 (Al 1−x Si x )C 2 are stabilized with non-central forces.…”

Section: Resultsmentioning

confidence: 99%

“…All compositions of Ti 3 (Al 1−x Si x )C 2 possess the values between these two characteristic values and exhibit partially metallic and covalent nature. Brittle materials are characterized by a Poisson's ratio lower than a typical value of 0.26 and ductile materials possess a value larger than 0.26 6 . In this scale, all compositions of Ti 3 (Al 1−x Si x ) C 2 should exhibit brittleness as predicted from the Cauchy pressure and Pugh's ratio (see Fig.…”

Section: Resultsmentioning

confidence: 99%

See 3 more Smart Citations

Effects of Al substitution by Si in Ti3AlC2 nanolaminate

Hadi

Roknuzzaman

Nasir

et al. 2021

Sci Rep

Self Cite

View full text Add to dashboard Cite

Recently, a series of high-purity Ti3(Al1−xSix)C2 solid solutions with new compositions (x = 0.0, 0.2, 0.4, 0.6, 0.8 and 1.0) have been reported with interesting mechanical properties. Here, we have employed density functional theory for Ti3(Al1−xSix)C2 solid solutions to calculate a wider range of physical properties including structural, electronic, mechanical, thermal and optical. With the increase of x, a decrease of cell parameters is observed. All elastic constants and moduli increase with x. The Fermi level gradually increases, moving towards and past the upper bound of the pseudogap, when the value of x goes from zero to unity, indicating that the structural stability reduces gradually when the amount of Si increases within the Ti3(Al1−xSix)C2 system. In view of Cauchy pressure, Pugh’s ratio and Poisson’s ratio all compositions of Ti3(Al1−xSix)C2 are brittle in nature. Comparatively, low Debye temperature, lattice thermal conductivity and minimum thermal conductivity of Ti3AlC2 favor it to be a thermal barrier coating material. High melting temperatures implies that the solid solutions Ti3(Al1−xSix)C2 may have potential applications in harsh environments. In the visible region (1.8–3.1 eV), the minimum reflectivity of all compositions for both polarizations is above 45%, which makes them potential coating materials for solar heating reduction.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Effects of Al substitution by Si in Ti3AlC2 nanolaminate

Hadi

Roknuzzaman

Nasir

et al. 2021

Sci Rep

Self Cite

View full text Add to dashboard Cite

show abstract

“…Moreover, the light absorption of M 2 GaC in the <001> polarization direction is larger than that for <100> polarization. In other words, both Zr 2 GaC and Hf 2 GaC MAX phases absorb more light in the direction of <001> polarization compared to its counterpart <100> , indicating their optically anisotropic nature 98 . The rise in α was observed in the direction of the UV region, exhibits the high absorbent feature of the material.…”

Section: Resultsmentioning

confidence: 99%

Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure

Qureshi

Tang

et al. 2021

Sci Rep

View full text Add to dashboard Cite

The electronic structure, structural stability, mechanical, phonon, and optical properties of Zr2GaC and Hf2GaC MAX phases have been investigated under high pressure using first-principles calculations. Formation enthalpy of competing phases, elastic constants, and phonon calculations revealed that both compounds are thermodynamically, mechanically, and dynamically stable under pressure. The compressibility of Zr2GaC is higher than that of Hf2GaC along the c-axis, and pressure enhanced the resistance to deformation. The electronic structure calculations reveal that M2GaC is metallic in nature, and the metallicity of Zr2GaC increased more than that of Hf2GaC at higher pressure. The mechanical properties, including elastic constants, elastic moduli, Vickers hardness, Poisson’s ratio anisotropy index, and Debye temperature, are reported with fundamental insights. The elastic constants C11 and C33 increase rapidly compared with other elastic constants with an increase in pressure, and the elastic anisotropy of Hf2GaC is higher than that of the Zr2GaC. The optical properties revealed that Zr2GaC and Hf2GaC MAX phases are suitable for optoelectronic devices in the visible and UV regions and can also be used as a coating material for reducing solar heating at higher pressure up to 50 GPa.

show abstract

Exploring the Structural, Elastic, and Optoelectronic Properties of ScCuO₃ via Density Functional Theory Approach

Shupra,

Sumaiya,

Al‐Helal

et al. 2024

Physica Status Solidi (b)

View full text Add to dashboard Cite

A thorough analysis of the structural, elastic, electronic, and optical properties of ScCuO3 perovskite is conducted using density functional theory. The compound's structural and mechanical stabilities are established under pressure. The values of Pugh's ratio (B/G) and the Zener anisotropy factor indicate that ScCuO3 displays ductile behavior and elastic anisotropy under varying pressures. The metallic behavior of ScCuO3 is confirmed by its electronic band structure, which shows that a few valence bands intersect the Fermi level. The Cu‐3d and O‐2p orbitals overlap near the Fermi level, which is found from the density of states diagram. It is also proclaimed that the Cu‐3d states strongly hybridized with O‐2p states are observed under applied pressure. Various optical properties (dielectric function, photoconductivity, absorption coefficient, loss function, reflectivity, and refractive index) are also analyzed. The compound has the highest reflectivity and is found in the low‐energy region, making it suitable as a coating material for reducing solar heating. The absorption spectra and optical conductivity indicate the metallic nature of ScCuO3, which is supported by the calculations of the electronic band structure. The current study explores the potential applications of ScCuO3 in various optoelectronic devices.

show abstract

Insights into the physical properties of a new 211 MAX phase Nb2CuC

Cited by 29 publications

References 98 publications

Effects of Al substitution by Si in Ti3AlC2 nanolaminate

Effects of Al substitution by Si in Ti3AlC2 nanolaminate

Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure

Exploring the Structural, Elastic, and Optoelectronic Properties of ScCuO₃ via Density Functional Theory Approach

Contact Info

Product

Resources

About

Insights into the physical properties of a new 211 MAX phase Nb2CuC

Cited by 29 publications

References 98 publications

Effects of Al substitution by Si in Ti3AlC2 nanolaminate

Effects of Al substitution by Si in Ti3AlC2 nanolaminate

Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure

Exploring the Structural, Elastic, and Optoelectronic Properties of ScCuO3 via Density Functional Theory Approach

Contact Info

Product

Resources

About

Exploring the Structural, Elastic, and Optoelectronic Properties of ScCuO₃ via Density Functional Theory Approach