Results 121 to 130 of about 93,578 (247)

A Lightweight Procedural Layer for Hybrid Experimental–Computational Workflows in Materials Science

open access: yesAdvanced Engineering Materials, EarlyView.
We unveil a prototype hybrid‐workflow framework that fuses automatedcomputation with hands‐on experiments. Built atop pyiron, a lightweight, parameterized layer translates procedure descriptions into executable manual steps, syncing instrument settings, human interventions, and data capture in real‐time today.
Steffen Brinckmann   +8 more
wiley   +1 more source

Ontology‐Aligned Structuring and Reuse of Multimodal Materials Data and Workflows Toward Automatic Reproduction

open access: yesAdvanced Engineering Materials, EarlyView.
Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari   +5 more
wiley   +1 more source

Molecular Dynamics Studies of Shape Memory Polymers: From Bead–Spring Models to Atomistic Simulations

open access: yesAdvanced Engineering Materials, EarlyView.
Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley   +1 more source

Triple Junctions as Dislocation‐Like Defects: The Role of Grain Boundary Crystallography Revealed by Experiment and Atomistic Simulation

open access: yesAdvanced Engineering Materials, EarlyView.
Grain boundary triple junctions are an essential ingredient of the microstructure of polycrystalline materials. In this study, a triple junction is observed using atomic‐resolution scanning transmission electron microscopy and characterized. Computer simulations reveal that the junction has a dislocation character that is determined by the joining ...
Tobias Brink   +4 more
wiley   +1 more source

Microstructure, Thermal Transport, and Dry‐Sliding Tribology of Powder‐Metallurgy Al7075 Composites Reinforced With Sol–Gel‐Derived ZnO–rGO Hybrid Nanoparticles

open access: yesAdvanced Engineering Materials, EarlyView.
Sol–gel‐derived ZnO–rGO hybrid nanoparticles enable Al7075 powder‐metallurgy composites to achieve concurrent gains in hardness and thermal conductivity while markedly lowering friction and wear. The hybrid architecture couples ZnO‐based load support with rGO‐assisted lamellar sliding and heat spreading, revealing a promising route toward lightweight ...
Bunyamin Aksakal   +3 more
wiley   +1 more source

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