X2CoH5 (X = Ca, Sr) for hydrogen storage: First-principles computations

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 83, P. 1320 - 1330

Published: Aug. 16, 2024

Language: Английский

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A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 28, 2024

Language: Английский

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Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

Journal of Physics Condensed Matter, Journal Year: 2024, Volume and Issue: 36(32), P. 325501 - 325501

Published: April 26, 2024

Recent studies have reported that lead-halide perovskites are the most efficient energy-harvesting materials. Regardless of their high-output energy and structural stability, lead-based products risk factors due to toxicity. Therefore, lead-free offer green expected alternatives. We taken CsGeX

Language: Английский

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A systematic investigation of Li- and Na-based perovskite hydrides as potential hydrogen storage materials

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 105, P. 748 - 758

Published: Jan. 27, 2025

Language: Английский

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A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Advanced Theory and Simulations, Journal Year: 2023, Volume and Issue: 7(1)

Published: Oct. 25, 2023

Abstract By means of the study first principles within framework density functional theory, inorganic metal halide perovskite CsGeX 3 (X = Cl, Br, and I) is thoroughly investigated for its potential application in field green energy harvest. The structural, electronic, optical, mechanical, piezoelectric properties have been calculated. Herein, computed electronic reveal a direct bandgap semiconducting nature with E 2.01, 1.38, 0.85 eV X I, respectively. Since most prominent absorption peak falls vis–UV region, this implies that they are candidates photovoltaic applications. To check verify thermal stability, MD simulation was performed time steps up to 5 ps. highest coefficient values 0.731, 1.829, 12.48 C m −2 higher responses indicate signature efficient materials harvest through electromechanical processes.

Language: Английский

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Alloying effects of Zr, Nb, Ta, and W on thermodynamic and mechanical properties of TiC based on first-principles calculation

Nuclear Materials and Energy, Journal Year: 2024, Volume and Issue: 38, P. 101604 - 101604

Published: Feb. 4, 2024

First-principles calculation has been used to study the temperature-dependent thermodynamic and mechanical properties of TiC with additions transition metal elements through combination quasi-harmonic Debye model thermal electronic excitation. It is found that substitution behaviors Zr, Nb, Ta, W doped into are not only structurally stable, but also would increase its melting temperature. To further determine alloying effects, parameters at finite temperatures have established by means ductility, Vickers hardness, fracture toughness, machinability damage tolerance, from which we reveal it feasible substitute Ti in TiC. The computed results good agreements experimental observations literature, discussed terms structures bond characteristics.

Language: Английский

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A comprehensive investigation on the physical properties of SiC polymorphs for high-temperature applications: A DFT study based on GGA and hybrid HSE06 exchange correlation functionals

Nuclear Materials and Energy, Journal Year: 2024, Volume and Issue: 38, P. 101631 - 101631

Published: March 1, 2024

This investigation reports the structural, electronic, bonding, elastic, mechanical, thermodynamic, thermal and optical characteristics of SiC polymorphs by DFT based GGA hybrid HSE06 ab-initio computational methodology. exhibits a multitude structural orientations, with cubic (3C SiC) hexagonal (4H 6H being most prevalent. In my research, I aim to gain comprehensive understanding these their potential suitability for high-temperature applications, especially as cladding material accident-tolerant fuel (ATF) in new-generation nuclear power plants (NPPs). The stability is ensured geometry optimization relaxed parameters are agreed well previously reported findings. All studied polytypes reveal semiconducting electronic property. By utilizing functional, obtained band gap meets experimental results more closely than that approximation. mechanical all evident from elastic properties, showcasing brittle nature. analysis bond populations reveals coexistence both ionic covalent bonds within structure. thermoelectric mechanically stable revealing that, compounds possess high lattice conductivity melting point. Among these, 3C stands out highest 172 Wm-1K−1 at 300 K temperature 2840 K. relatively low dielectric constant, absorption coefficient broad reflectivity spectra > 90 % reflection UV region suggest can also be candidates optoelectronic devices. extreme physical stabilities make suitable practical applications environments.

Language: Английский

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Creation of a boron carbide-based Ti₃AlBC (312) MAX phase: a route to novel MXenes for energy storage

Chemical Communications, Journal Year: 2024, Volume and Issue: 60(34), P. 4585 - 4588

Published: Jan. 1, 2024

A novel boron carbide (B

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Effects of phase transformation on the corrosion resistance and conductivity of NbN coatings for metal bipolar plates

Surface and Coatings Technology, Journal Year: 2025, Volume and Issue: unknown, P. 131800 - 131800

Published: Jan. 1, 2025

Language: Английский

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Exploring the pressure effect on structural, elastic and thermodynamic properties of transition metal carbides using first-principles calculations

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 111666 - 111666

Published: Jan. 1, 2025

Language: Английский

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