Exploring the electronic, mechanical, anisotropic and optical properties of the Sc-Al-C MAX phases from a first principles calculations

Chemical Physics Letters, Год журнала: 2023, Номер 836, С. 141024 - 141024

Опубликована: Дек. 13, 2023

Язык: Английский

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Structural, mechanical, electronic and thermodynamic properties of YBC, YB2C, YB2C2, Y2B3C2 intermetallics

Materials Today Communications, Год журнала: 2024, Номер 39, С. 108696 - 108696

Опубликована: Март 21, 2024

Язык: Английский

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The electronic, mechanical, anisotropic and thermodynamic properties of ZrAlNi, ZrAlNi2, ZrAl5Ni2 and Zr6Al2Ni ternary intermetallics

Vacuum, Год журнала: 2024, Номер 226, С. 113260 - 113260

Опубликована: Май 7, 2024

Язык: Английский

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First-principles investigations on the elastic properties, thermodynamic properties, electronic structures and anisotropy sound velocity of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 ternary nitrides

Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 141930 - 141930

Опубликована: Фев. 1, 2025

Язык: Английский

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New insight into the structural, hydrogen storage capacity, dehydrogenated mechanism and physical properties of Alkali metal AMAlH4 hydrides

Journal of Alloys and Compounds, Год журнала: 2025, Номер 1021, С. 179661 - 179661

Опубликована: Март 10, 2025

Язык: Английский

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DFT based comparative analysis of the physical properties of some binary transition metal carbides XC (X = Nb, Ta, Ti)

Journal of Materials Research and Technology, Год журнала: 2023, Номер 24, С. 4808 - 4832

Опубликована: Апрель 20, 2023

Binary metallic carbides belong to technologically prominent class of compounds. Present work theoretically explores the structural, mechanical, optoelectronic, and some thermal properties XC (X = Nb, Ta, Ti) compounds using density functional methodology. A number results obtained are novel. The computed elastic constants moduli disclose that possess moderate anisotropy reasonably good machinability (machinability index above 1.45 for all compounds), mixed bonding characteristics, high Vickers hardness (in range 19–25 GPa) with very Debye temperatures 800–925 K) brittle characteristics. elastic/structural stability conditions fulfilled under study. Young's modulus bulk TiC lower than those NbC TaC. All hard suitable heavy duty structural applications. electronic band structures show finite states at Fermi level revealing character Mixed features evident from charge distribution maps lattice dynamical properties, such as phonon dispersion curves investigated. Absence negative modes in Brillouin zone indicates study dynamically stable. energy dependent optical nearly isotropic. absorption, reflectivity spectra, value low refraction reveal they hold promise be utilized optoelectronics. melting temperature, conductivity, minimum conductivity exhibit conformity Extremely point (4399 compound TaC suggests it is a candidate applications high-temperatures.

Язык: Английский

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Highly optical anisotropy, electronic and thermodynamic properties of the topological flat bands Kagome Nb3Cl8

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 175, С. 108238 - 108238

Опубликована: Фев. 24, 2024

Язык: Английский

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Computational evaluation of novel XCuH3 (X = Li, Na and K) perovskite-type hydrides for hydrogen storage applications using LDA and GGA approach

Journal of Molecular Graphics and Modelling, Год журнала: 2024, Номер 131, С. 108808 - 108808

Опубликована: Июнь 5, 2024

Язык: Английский

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The influence of Al concentration on the structural stability, electronic and optical properties of InN semiconductor from first-principles study

Computational Materials Science, Год журнала: 2024, Номер 249, С. 113638 - 113638

Опубликована: Дек. 24, 2024

Язык: Английский

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Investigating the physical characteristics of inorganic cubic perovskite CsZnX3 (X = F, Cl, Br, and I): An extensive ab initio study towards potential applications in photovoltaic perovskite devices

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1238, С. 114721 - 114721

Опубликована: Июнь 22, 2024

Язык: Английский

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