Results 181 to 190 of about 121,447 (265)

What Do Large Language Models Know About Materials?

Advanced Engineering Materials, EarlyView.
If large language models (LLMs) are to be used inside the material discovery and engineering process, they must be benchmarked for the accurateness of intrinsic material knowledge. The current work introduces 1) a reasoning process through the processing–structure–property–performance chain and 2) a tool for benchmarking knowledge of LLMs concerning ...
Adrian Ehrenhofer, Thomas Wallmersperger, Gianaurelio Cuniberti   +2 more
wiley   +1 more source

First-Principles Calculations for Glycine Adsorption Dynamics and Surface-Enhanced Raman Spectroscopy on Diamond Surfaces. [PDF]

Nanomaterials (Basel)
Sun S, Zhang C, An P, Xu P, Zhang W, Ren Y, Tan X, Yu J.   +7 more
europepmc   +1 more source

A Workflow to Accelerate Microstructure‐Sensitive Fatigue Life Predictions

Advanced Engineering Materials, EarlyView.
This study introduces a workflow to accelerate predictions of microstructure‐sensitive fatigue life. Results from frameworks with varying levels of simplification are benchmarked against published reference results. The analysis reveals a trade‐off between accuracy and model complexity, offering researchers a practical guide for selecting the optimal ...
Luca Loiodice, Krzysztof S. Stopka, Michael D. Sangid   +2 more
wiley   +1 more source

Bridging first-principles calculations and device simulations of A₃GaI₆ (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D. [PDF]

RSC Adv
Jehangir MA, Rabhi S, Makhloufi R, Shimul AI, Khan AN, Bouderbala YI, Alsalmi OH, Sadaf S, Alam MW.   +8 more
europepmc   +1 more source

NFDI MatWerk Ontology (MWO): A BFO‐Compliant Ontology for Research Data Management in Materials Science and Engineering

Advanced Engineering Materials, EarlyView.
This article presents the NFDI‐MatWerk Ontology (MWO), a Basic Formal Ontology‐based framework for interoperable research data management in materials science and engineering (MSE). Covering consortium structures, research data management resources, services, and instruments, MWO enables semantic integration, Findable, Accessible, Interoperable, and ...
Hossein Beygi Nasrabadi, Ebrahim Norouzi, Kostiantyn Hubaiev, Jörg Waitelonis, Harald Sack   +4 more
wiley   +1 more source

First-principles calculations of the photocatalytic performance of ZnO-MX₂ (M = Mo, W; X = S, Se) heterojunctions. [PDF]

RSC Adv
Dai MY, Wen X, Xia R, Zheng YM, Wei L, Zhang LL, Liang XH, Huang YN.   +7 more
europepmc   +1 more source

Air‐Pressure–Actuated Vibroacoustic Metamaterial With Tunable Bandgap: Design, Modeling, and Characterization

Advanced Engineering Materials, EarlyView.
This article presents the design, modeling, and characterization of air‐pressure–actuated programmable vibroacoustic metamaterials (PVAMM). The study focuses on leveraging air pressure to dynamically tune resonance frequencies for effective noise attenuation.
William Kaal, Michael M. Becker, Sarah C. L. Fischer   +2 more
wiley   +1 more source

Correction: Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations. [PDF]

Chem Sci
Jinnouchi R, Karsai F, Kresse G.
europepmc   +1 more source

Low‐Angle Grain Boundaries and Re‐Segregation in Single‐Crystalline Ni‐Base Superalloys

Advanced Engineering Materials, EarlyView.
This work demonstrates that Re‐segregation at low‐angle grain boundaries (LAGBs) in Ni‐base superalloys is influenced by misorientation angle. Advanced microscopy and atom probe tomography reveal that higher misorientation angles increases Re‐segregation.
Alireza B. Parsa, Aparna Saksena, Alesander Kostka, Pascal Thome, Felicitas Scholz, Alexandre Mussi, Christoph Somsen, Baptiste Gault, Jan Frenzel, Gunther Eggeler   +9 more
wiley   +1 more source

Comparative study of ultraviolet absorption properties between iron selenide nanoparticles and zinc oxide nanoparticles based on first-principles calculations. [PDF]

RSC Adv
Gao Y, Zhang D, Cao D, Bai J, Guo K, Li X, Yan H, Chen Y, Zhang H.   +8 more
europepmc   +1 more source