Results 241 to 250 of about 1,271,662 (305)

First-Principles Study of Hazardous Gas Molecule Adsorption on Janus MoSTe Monolayer Modified with Surface Vacancy Defect. [PDF]

Nanomaterials (Basel)
Zhu Y, Xu S, Wang Q, Gu Y, Zhang X, Wu X.   +5 more
europepmc   +1 more source

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Dielectric Response of Hydrogenated Borophene Monolayers from First-Principles Density Functional Theory Calculations. [PDF]

ACS Omega
Varadwaj A, Ando Y, Niibe M, Kondo T, Matsuda I, Kotsugi M.   +5 more
europepmc   +1 more source

Multimodal Data‐Driven Microstructure Characterization

Advanced Engineering Materials, EarlyView.
A self‐consistent autonomous workflow for EBSP‐based microstructure segmentation by integrating PCA, GMM clustering, and cNMF with information‐theoretic parameter selection, requiring no user input. An optimal ROI size related to characteristic grain size is identified.
Qi Zhang, Santiago Benito, Özge Özgün, Sebastian Weber, Markus Stricker   +4 more
wiley   +1 more source

Insights into Hydrogen Diffusion Characteristics and Interactions with Vacancy in Fe Crystal Lattices from First-Principles Calculations. [PDF]

Materials (Basel)
Feng Y, He M, Huang G, Zhao W, Cai Z, Zhang D, Bao J.   +6 more
europepmc   +1 more source

Symbolic Regression and Multi‐Objective Optimization of the Flory–Huggins Interaction Parameter for Hydrogels

Advanced Engineering Materials, EarlyView.
We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang, Adrian Ehrenhofer, Thomas Wallmersperger   +2 more
wiley   +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

Strain- and chirality-engineered tunability of electronic and thermoelectric properties in SiC nanotubes: insights from first-principles calculations. [PDF]

RSC Adv
Hussain I, Islam ASMJ, Tanha TT, Islam MM.   +3 more
europepmc   +1 more source

Decoding the hydrogen storage and functional properties of MgBH₃ (B = Mo and In) <i>via</i> first-principles simulations. [PDF]

RSC Adv
Parves MS, Mia MH, Alsalmi O, Hasan MZ.
europepmc   +1 more source

Exploration of some physical properties of new half-Heusler compounds BiXSr (X = Li and K) using first-principles calculations. [PDF]

RSC Adv
Wei J, Guo Y, Wang G.
europepmc   +1 more source