First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology

Optical and Quantum Electronics, Год журнала: 2024, Номер 56(8)

Опубликована: Июль 6, 2024

Язык: Английский

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Breaking the trade-off between mechanical properties and thermal conductivity of magnesium alloys via regulating the partial Gibbs energy of alloying elements

Acta Materialia, Год журнала: 2025, Номер unknown, С. 120894 - 120894

Опубликована: Март 1, 2025

Язык: Английский

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Computational investigation of thermodynamic, optoelectronic and thermoelectric aspects of double perovskites A2YBiO6 (A = Mg, Ca, Ba): Promising green energy alternatives

Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 142057 - 142057

Опубликована: Март 1, 2025

Язык: Английский

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First-Principles Investigation of Electronic, Optical, and Thermal Properties of Zintl Phase MgX2N2 (X = Be, Ca, Sr) for Optoelectronic Applications: A DFT Study

Computational Condensed Matter, Год журнала: 2025, Номер unknown, С. e01042 - e01042

Опубликована: Апрель 1, 2025

Язык: Английский

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First-Principles evaluation of Lead-Free X2NaIO6 (X=Sr, Ba) Double-Perovskite: For optoelectronic and solar cell applications

Chemical Physics, Год журнала: 2024, Номер 586, С. 112405 - 112405

Опубликована: Авг. 1, 2024

Язык: Английский

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The structural, stability, electronic, optical and thermodynamic properties of Ba2AsXO6（X = V, Nb, Ta）double perovskite oxides: A First-Principles study

Inorganic Chemistry Communications, Год журнала: 2024, Номер 166, С. 112591 - 112591

Опубликована: Май 22, 2024

Язык: Английский

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The screening of the potential features of potassium-based K2BGaI6 (B = Tl, Rb) double perovskites for eco-friendly technologies: a first-principles study

Optical and Quantum Electronics, Год журнала: 2024, Номер 56(7)

Опубликована: Июнь 6, 2024

Язык: Английский

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Data‐Driven Materials Research and Development for Functional Coatings

Advanced Science, Год журнала: 2024, Номер unknown

Опубликована: Сен. 19, 2024

Abstract Functional coatings, including organic and inorganic play a vital role in various industries by providing protective layer introducing unique functionalities. However, its design often involves time‐consuming experimentation with multiple materials processing parameters. To overcome these limitations, data‐driven approaches are gaining traction science. In this paper, recent advances research development (R&D) for functional highlighting the importance, data sources, working processes, applications of paradigm summarized. It is begun discussing challenges traditional methods, then introduce typical processes. demonstrated how enable identification correlations between input parameters coating performance, thus allowing efficient prediction design. Furthermore, carefully selected case studies presented across diverse that exemplify effectiveness methods accelerating discovery new coatings tailored properties. Finally, emerging directions, involving integrating advanced techniques from different addressed. Overall, review provides an overview R&D shedding light on potential future developments.

Язык: Английский

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Analytical and FEM models for thermal analysis and residual stresses using wire arc-based welding and additive manufacturing of SUS304

The International Journal of Advanced Manufacturing Technology, Год журнала: 2024, Номер 133(5-6), С. 2363 - 2380

Опубликована: Июнь 8, 2024

Язык: Английский

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The First-Principles investigation of sensing and removal applications of nitrobenzene using pristine and Sc decorated B9N9 nanoring

Journal of Molecular Liquids, Год журнала: 2024, Номер 409, С. 125389 - 125389

Опубликована: Июнь 29, 2024

Язык: Английский

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