Results 241 to 250 of about 1,381,598 (313)

Microstructure Evolution of a VMnFeCoNi High‐Entropy Alloy After Synthesis, Swaging, and Annealing

Advanced Engineering Materials, EarlyView.
The synthesis and processing (rotary swaging and annealing) of the novel VMnFeCoNi alloy is investigated, alongside the estimation of the grain size effect on hardness. Analysis of a wide grain size range of recrystallized microstructures (12–210 µm) reveals a low annealing twin density.
Aditya Srinivasan Tirunilai, Zeki Ayrildi, Buse Şen, Maik Rajkowski, Mathias Redondo Garcia, Markus Stricker, Guillaume Laplanche   +6 more
wiley   +1 more source

Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23. [PDF]

J Chem Theory Comput
Tkaczyk S, Langer T, Wieder M, Rizzi A, Boresch S.   +4 more
europepmc   +1 more source

Hydrogen‐Assisted Fracture of Iron‐Based Fe–Ni–Al Alloys

Advanced Engineering Materials, EarlyView.
Principal relations and fracture mechanisms of single‐phase and precipitate‐strengthened Fe–Ni–Al alloys subjected to prior electrochemical hydrogen charging are identified. The mechanisms of hydrogen effect on strength and microhardness are discussed, including hydrogen‐induced increase in microhardness and the role of hydrogen in fracture behavior ...
Nataliya Yadzhak, Olha Zvirko, Rostyslav Leshchak, Hryhoriy Nykyforchyn   +3 more
wiley   +1 more source

Free Energy Calculation Method Based on Enhanced Sampling of Diverse Protein Conformations Predicted by Artificial Intelligence. [PDF]

J Phys Chem Lett
Aoki T, Harada R.
europepmc   +1 more source

Fatigue Crack Initiation and Growth in Nanocrystalline Ni at Multiple Length‐Scales

Advanced Engineering Materials, EarlyView.
Overview of miniaturized in situ SEM fatigue setup and resultant fatigue crack growth data for nanocrystalline Ni. The presented study focuses on the analysis of fatigue crack growth rate (FCGR) in focused ion beam‐notched microcantilevers prepared from nanocrystalline (NC) Ni as a model material.
Igor Moravcik, Alexander Jelinek, Markus Alfreider, Jutta Luksch, Anton Hohenwarter, Florian Schaefer, Christian Motz, Daniel Kiener   +7 more
wiley   +1 more source

Integrating Machine Learning into Free Energy Perturbation Workflows. [PDF]

J Chem Inf Model
van Pinxteren DJM, Jespers W.
europepmc   +1 more source

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

Advanced 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, Sarath Menon, Raphael Röske, Johannes Steinhülb, Michael Selzer, Jan Janssen, Tilmann Hickel, Ruth Schwaiger, Jörg Neugebauer   +8 more
wiley   +1 more source

Score matching the descriptor density of states for model-agnostic free energy estimation. [PDF]

Nat Commun
Swinburne TD, Lapointe C, Marinica MC.
europepmc   +1 more source

PASTA‐ELN: Simplifying Research Data Management for Experimental Materials Science

Advanced Engineering Materials, EarlyView.
Research data management faces ongoing hurdles as many ELNs remain complex and restrictive. PASTA‐ELN offers an open‐source, cross‐platform solution that prioritizes simplicity, offline access, and user control. Its in tuitive folder structure, modular Python add‐ons, and open formats enable seamless documentation, FAIR data practices, and easy ...
S. Brinckmann, G. Winkens, R. Schwaiger
wiley   +1 more source

Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site. [PDF]

J Chem Inf Model
Alencar Araripe D, Díaz-Holguín A, Poso A, van Westen GJP, Åqvist J, Gutiérrez-de-Terán H, Jespers W.   +6 more
europepmc   +1 more source