Results 61 to 70 of about 22,598 (262)

Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory

Nature Communications
An accurate description of information is relevant for a range of problems in atomistic machine learning (ML), such as crafting training sets, performing uncertainty quantification (UQ), or extracting physical insights from large datasets.
Daniel Schwalbe-Koda, Sebastien Hamel, Babak Sadigh, Fei Zhou, Vincenzo Lordi   +4 more
doaj   +1 more source

Revisiting Stability Criteria in Ball‐Milled High‐Entropy Alloys: Do Hume–Rothery and Thermodynamic Rules Equally Apply?

Advanced Engineering Materials, Volume 27, Issue 6, March 2025.
The stability criteria affecting the formation of high‐entropy alloys, particularly focusing in supersaturated solid solutions produced by mechanical alloying, are analyzed. Criteria based on Hume–Rothery rules are distinguished from those derived from thermodynamic relations. The formers are generally applicable to mechanically alloyed samples.
Javier S. Blázquez, Alejandro F. Manchón‐Gordón, Antonio Vidal‐Crespo, Rafael Caballero‐Flores, Jhon J. Ipus, Clara F. Conde   +5 more
wiley   +1 more source

Extending the scope of 'in silico experiments': Theoretical approaches for the investigation of reaction mechanisms, nucleation events and phase transitions

Science and Technology of Advanced Materials, 2007
The investigation of the atomistic mechanisms of processes in complex systems constitutes a major challenge to both theory and experiment. While experimental studies offer a wide variety of insights at the macroscopic scale, the atomistic level of detail
Dirk Zahn et al
doaj  

The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid area

Royal Society Open Science
Biomolecular simulations are increasingly being used to generate detailed structural models to aid interpretation of neutron reflectometry (NR) data obtained from model biological membranes.
Arwel V. Hughes, Valeria Losasso, Martyn Winn   +2 more
doaj   +1 more source

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

Thermodynamic Pathways of Nonequilibrium Solidification in Wire‐Arc Additive Manufacturing Fe‐Based Multicomponent Alloy Structures

Advanced Engineering Materials, EarlyView.
Geometry‐driven thermal behavior in wire‐arc additive manufacturing (WAAM) influences microstructural evolution during nonequilibrium solidification of a chemically complex Fe–Cr–Nb–W–Mo–C nanocomposite system. By comparing different deposits configurations, distinct entropy–cooling rate correlations, segregation, and carbide evolution are revealed ...
Blanca Palacios, Anthony Gonzalez, Aleksander Aleman, Tyler Dolmetsch, Tanaji Paul, Arvind Agarwal   +5 more
wiley   +1 more source

Predicting Atomistic Transitions with Transformers

Data Science in Science
Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely computationally intensive ...
Henry Tischler, Wenting Li, Qi Tang, Danny Perez, Thomas Vogel   +4 more
doaj   +1 more source

Theoretical understanding of bio-interfaces/bio-surfaces by simulation: A mini review

Biosurface and Biotribology, 2016
Computer simulation has become an increasingly popular research method in materials science. In this review, we discuss the applications of computer simulation to surfaces and interfaces with different simulation methods.
Y.H. Tang, H.P. Zhang
doaj   +1 more source

Field Report from Collaborative Research Center 1625: Heterogeneous Research Data Management Using Ontology Representations

Advanced Engineering Materials, EarlyView.
A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed, Samuel García Vázquez, Behnam Mardani, Victor Dudarev, Alfred Ludwig, Maribel Acosta, Markus Stricker   +6 more
wiley   +1 more source

Coupling Strategies Investigation of Hybrid Atomistic-Continuum Method Based on State Variable Coupling

Advances in Materials Science and Engineering, 2017
Different configurations of coupling strategies influence greatly the accuracy and convergence of the simulation results in the hybrid atomistic-continuum method.
Qian Wang, Xiao-Guang Ren, Xin-Hai Xu, Chao Li, Hong-Yu Ji, Xue-Jun Yang   +5 more
doaj   +1 more source