Investigating the structural, electronic, optical and thermodynamic properties of ATiO3 (A = Ba, Ca, Ra) for low-cost energy applications

Optics & Laser Technology, Journal Year: 2024, Volume and Issue: 181, P. 111828 - 111828

Published: Oct. 4, 2024

Language: Английский

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Mo-Re-W alloys for high temperature applications: Phase stability, elasticity, and thermal property insights via multi-cell Monte Carlo and machine learning

Materials & Design, Journal Year: 2024, Volume and Issue: 244, P. 113226 - 113226

Published: Aug. 1, 2024

The increasing demand for materials capable of withstanding high temperatures and harsh environments necessitates the discovery advanced alloys. This study introduces a computational routine to predict solid-state phase stability calculates elastic constants determine temperature viability. With it, machine learning models were trained on 1,014 Mo-Re-W structures enable large compilation thermal properties over complete compositional domain with extreme resolution. A series heat maps spanning full generated visually present impact alloy constituents properties. Our findings identified balanced (Mo,W) + Re blend as promising composition applications, attributed strong stable matrix content formation strengthening (W,Re) precipitates that enhanced mechanical performance at 1600 oC. Several compositions manufactured experimentally validate predictions. approach provides an efficient system-agnostic pathway designing optimizing alloys high-temperature applications.

Language: Английский

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Heterogeneous single-cluster catalysts (Ni4, Fe4) supported on 2D materials (ZnO monolayer, graphene and borophene) for efficient hydrogen evolution reaction

Computational Materials Science, Journal Year: 2024, Volume and Issue: 246, P. 113407 - 113407

Published: Sept. 23, 2024

Language: Английский

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Exploring the mechanical and electronic properties of skeletal and blocky carbides in DZ125 superalloy through first-principles and experiments

Materials Today Communications, Journal Year: 2024, Volume and Issue: 41, P. 110991 - 110991

Published: Nov. 14, 2024

Language: Английский

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In-Line Inspection Methods and Tools for Oil and Gas Pipeline: A Review

International Journal of Pressure Vessels and Piping, Journal Year: 2024, Volume and Issue: unknown, P. 105409 - 105409

Published: Dec. 1, 2024

Language: Английский

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Neural Adaptive Optimal Control of Inequality-Constrained Nonlinear System With Partial Uncertain Time Delay

IEEE Transactions on Systems Man and Cybernetics Systems, Journal Year: 2024, Volume and Issue: 54(7), P. 4066 - 4076

Published: April 3, 2024

An optimal tracking control system using neural adaptive techniques is introduced for nonlinear systems subjected to time delay and inequality constraints, which partially uncertain. The constraints partial uncertain of the state are considered in discrete-time system. By transforming constraint information into augmented variables, precompensator method, an augmentation that contains transformed controller obtained. Lyapunov–Krasovskii functionals (LKFs) can be used deal with delay. Subsequently, controller, long-term cost function, resistance, dynamics approximated by action, critic, disturbance, estimation NNs, suitable laws Furthermore, uniform ultimate boundedness (UUB) signals closed-loop obtained designed near-optimal controller. satisfied challenge arising from has been successfully addressed, while a numerical simulation verification example presented.

Language: Английский

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Investigation on the hydrogen storage properties, electronic, mechanical properties, debye temperature of H24AlXO20S2 (X=Na, Rb, Cs, K) hydrides

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 69, P. 429 - 440

Published: May 8, 2024

Language: Английский

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Role of tin clustering in band structure and thermodynamic stability of GeSn by atomistic modeling

Journal of Vacuum Science & Technology B Nanotechnology and Microelectronics Materials Processing Measurement and Phenomena, Journal Year: 2024, Volume and Issue: 42(3)

Published: May 1, 2024

Synthesis of device-quality GeSn materials with higher Sn compositions is hindered by various factors, such as segregation, clustering, and short-range ordering effects. In the present work, impact clustering atoms in a semiconductor alloy was studied density functional theory using SG15 pseudopotentials Synopsys QuantumATK tool, where thermodynamic stability, effective band structure, indirect direct bandgaps, states (DOS) were computed to highlight difference between cluster-free random Sn–Sn clusters. A 54-atom bulk Ge1–xSnx (x = 3.71%–27.77%) supercell constructed first nearest neighbor clustered at each composition for this work. Computation generalized gradient approximation exchange-correlation showed that stability reduced due Sn, which increased formation energy alloys increasing Hartree potential energy. Moreover, structure material ∼22%, both (Eg,Γ) (Eg,L) bandgaps decreased large margin 40.76 120.17 meV, respectively, clustering. On other hand, Eg,Γ Eg,L decrease limited 0.5 12.8 ∼5.6%. Similar impacts observed on DOS, an independent computation without deducing from electronic width forbidden reduces GeSn. assumption it being having well-dispersed needs revision incorporating align experimentally determined bandgap. This necessitates effect together varying distributions based experimental characterization techniques atom probe tomography or extended x-ray absorption fine substantiate bandgap particular precision. Hence, considering clusters during characterization, beginning accurate would help mitigating process variations performance characteristics GeSn-based group IV photonic devices leakage currents transistors photodiodes well deviation targeted wavelength operation lasers photodetectors.

Language: Английский

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Mechanism of strain-induced magnetic signal change in ferromagnetic materials under weak magnetic environment

Journal of Magnetism and Magnetic Materials, Journal Year: 2024, Volume and Issue: 606, P. 172362 - 172362

Published: July 27, 2024

Language: Английский

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A DFT exploration of the stabilities, physical properties, and tensile strength of new synthesized Nb2AC (A=Ni and Co) MAX phases

Solid State Sciences, Journal Year: 2024, Volume and Issue: 158, P. 107733 - 107733

Published: Nov. 5, 2024

Language: Английский

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