Improving the balance between the strength and thermodynamic properties of Ti3AlC2 carbide

Vacuum, Год журнала: 2024, Номер 225, С. 113242 - 113242

Опубликована: Апрель 25, 2024

Язык: Английский

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Optimization of High Efficiency of Lead-free Double Perovskite Dy2NiMnO6 (DNMO) for Optimal Solar Cell and Renewable Energy Applications: A Numerical SCAPS-1D Simulation

New Journal of Chemistry, Год журнала: 2024, Номер 48(32), С. 14336 - 14353

Опубликована: Янв. 1, 2024

(a) Crystal structure of Dy 2 NiMnO 6 . (b) Energy band alignment an optimized solar cell ITO/WS /DNMO/CFTS/Au.

Язык: Английский

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An In-Depth Investigation of Lead-FreeKGeCl3Perovskite Solar Cells Employing Optoelectronic, Thermomechanical and Photovoltaic Properties: DFT and SCAPS-1D Frameworks

Physical Chemistry Chemical Physics, Год журнала: 2024, Номер 26(43), С. 27704 - 27734

Опубликована: Янв. 1, 2024

Potassium germanium chloride (KGeCl

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First-principles investigation on the thermodynamic and mechanical properties of Y4Zr3O12 and Y2Ti2O7 oxides in ferritic alloy under helium environment

Journal of Materials Research and Technology, Год журнала: 2024, Номер 29, С. 1872 - 1886

Опубликована: Янв. 23, 2024

Oxides play a crucial role in shaping various properties ferritic alloys under Helium environment. This study investigates the thermodynamic and mechanical of Y4Zr3O12 Y2Ti2O7 oxides with without utilizing systematic first-principles approach. Firstly, atomic arrangement Y Zr atoms at cation 18f site δ Y–Zr–O oxide is identified, while it found that exhibits more robust formation tendency than Y2Ti2O7. Furthermore, noted both demonstrate prior ability to trap compared bcc-Fe matrix, which leads substantial enhancement on stiffness oxides. The elastic moduli exhibit gradual increase growing concentration. As result, enhanced shear modulus sustained matrix collectively contribute overall strength environments. findings this work propose valuable insights for guiding critical strategies design high-performance oxide-dispersion-strengthened alloys, particularly applications

Язык: Английский

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W-doped concentration improved the hardness, elastic modulus, elastic anisotropy and thermodynamic properties of ZrC ultrahigh temperature ceramics

International Journal of Refractory Metals and Hard Materials, Год журнала: 2024, Номер 123, С. 106765 - 106765

Опубликована: Июнь 22, 2024

Язык: Английский

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Fluorene-carbazole-based hyperbranched polymers with linear red TADF chromophores for high-efficiency white and red electroluminescent devices

Journal of Alloys and Compounds, Год журнала: 2024, Номер 990, С. 174474 - 174474

Опубликована: Апрель 10, 2024

Язык: Английский

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Enhanced physical properties of stable lead-free oxide double perovskite Ba2TbBiO6 for photovoltaics: Effects of Sb doping

AIP Advances, Год журнала: 2024, Номер 14(3)

Опубликована: Март 1, 2024

The effect of Sb-doping in the Bi-based double perovskite Ba2TbBi1-xSbxO6(x = 0.0, 0.5) on providing a structural and electronic framework for understanding numerous physical aspects at an atomistic level. We study detail undoped Sb-doped Ba2TbBiO6 perovskite’s structural, elastic, mechanical, electronic, thermodynamic properties both cubic monoclinic phases. Doping alters spatial group structure lattice constant Ba2TbBi1−xSbxO6, causing change Brillouin zone, which band bandgap value. elastic constants confirmed ductility solids ensured mechanical stability This reveals that phases Ba2TbBi1−xSbxO6 are more mechanically stable, ductile, machinable than Ba2TbBiO6. phase had greater anisotropy phase, despite fact were anisotropic. Vickers hardness shows Ba2TbBi1−xSbxO6(x is harder Ba2TbBi0.5Sb0.5O6 have Debye temperatures 248.48 240.75 K, respectively. After doping, phase’s melting temperature (1529.21 K) grows higher (1386.87 K). can make material stable by lowering its thermal expansion coefficient. Both doped be used as barrier coatings (TBCs).

Язык: Английский

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Investigation of the structural, electronic and optical properties of halide perovskites AgXBr3 (X = Ca, Sr, and Ba) using DFT framework

Indian Journal of Physics, Год журнала: 2025, Номер unknown

Опубликована: Янв. 7, 2025

Язык: Английский

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Aggregation Organic Molecule as a Nanocluster in Mixture Solvents

Research Square (Research Square), Год журнала: 2025, Номер unknown

Опубликована: Май 5, 2025

Density functional theory (DFT) has been employed to parameterize the point charge distribution in Organic Molecule fossil fuel (Asphaltene) structures for studying cluster-cluster aggregation a mixture of Toluene and Dimethyl sulfoxide (DMSO) solvents. To explore self-diffusion coefficient colloidal Asphaltene aggregates DMSO solvents, molecular dynamics simulations were performed using DFT-based potential parametrization conjunction with OPLS force field. Results diffusion regime regarding core mentioned solvents based on DFT show one subdiffusive motion. Furthermore, density molecules, as determined by parametrization, is consistent available experimental data. The results simulations, employing indicate that size nanoclusters solvent approximately 2.7 nm, agreement findings.

Язык: Английский

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Influence of pressure on the structural, elastic, hardness and thermodynamic behavior of Al-rich region TMAl12-type (TM=Mo, W and Cr) alloys

Materials Today Communications, Год журнала: 2024, Номер 39, С. 108736 - 108736

Опубликована: Март 26, 2024

Язык: Английский

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