Results 41 to 50 of about 8,521,646 (245)
Effective Interatomic Potentials Based on The First-Principles Material Database
Data Science Journal, 2009 Effective interatomic potentials are frequently utilized for large-scale simulations of materials. In this work, we generate an effective interatomic potential, with Niobium as an example, using the force-matching method derived from a material database ...
T Yamamoto, S Ohnishi, Y Chen, S Iwata
doaj +1 more source
Rapidly Solidified High‐Strength Invar 36 Prepared by Planar‐Flow Melt Spinning
Advanced Engineering Materials, EarlyView.The Invar 36 alloy was rapidly solidified using the planar‐flow melt‐spinning technique. Ribbon samples with thicknesses ranging from 20 to 160 mm were produced. As the grain size of the ribbon decreased to sub‐micron levels, the hardness increased by more than 2 times.
Bekir Akgül, Mehmet Kul
wiley +1 more source
Investigating the Low‐Temperature Phase Stability of the Binary Ta–W System
Advanced Engineering Materials, EarlyView.Atomistic simulations show that the binary Ta–W system forms ordered intermetallic phases, B2‐TaW and D03‐TaW3, as 0 K ground states. Configurational entropy, however, lowers the free energy of the disordered bcc solid solution, which becomes the stable phase above about 400 K.
Klemens Lechner +7 more
wiley +1 more source
Toward Full Interoperability in Materials Science: Integrating Workflows With Knowledge Graphs
Advanced Engineering Materials, EarlyView.The connection of conceptual workflow design, portable execution, and ontology‐based semantics leading to provenance‐rich knowledge graphs are main contributors to interoperability in materials science and a prerequisite to AI‐assisted orchestration and for interoperable Materials Acceleration Platforms.
Jan Janssen +14 more
wiley +1 more source
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules [PDF]
, 2023 We present a transferable MACE interatomic potential that is applicable to open- and closed-shell drug-like molecules containing hydrogen, carbon, and oxygen atoms.
Gábor , Csányi +3 more
core +2 more sources
Supporting AI Readiness Through Digital Workflows in Materials Science
Advanced Engineering Materials, EarlyView.Digitalization drives innovation in materials science by connecting data silos and turning heterogeneous processes into reusable research pipelines. Across 13 MaterialDigital projects, digital workflows reveal complementary pathways toward AI‐ready materials research, founded on structured data, persistent artifacts, executable orchestration, and ...
Marian Bruns +67 more
wiley +1 more source
Transferable Machine Learning Interatomic Potential for Carbon Hydrogen Systems [PDF]
In this study, we developed a machine learning interatomic potential based on artificial neural networks (ANN) to model carbon-hydrogen (C-H) systems. The ANN potential was trained on a dataset of C-H clusters obtained through density functional theory ...
Mingjie, Liu, Somayeh, Faraji
core +2 more sources
A Multi‐Scale Machine Learning Framework for the Inverse Design of High Entropy Alloys
Advanced Engineering Materials, EarlyView.High‐entropy alloys offer vast potential for various applications, including electrocatalysis; however, their compositional complexity challenges conventional screening. We introduce an inverse‐design framework combining two neural networks to determine optimal compositions and reconstruct nanoparticle geometry from targeted properties and conventional
Mikael Takoutsin +14 more
wiley +1 more source
On the interatomic potential of neon [PDF]
, 2018 It is not an exaggeration to say that the knowledge of the interatomic potential energy is the stepping stone to the physical properties of matter. In the case of gases the most important commutation on the path of development is between the interatomic ...
Nicol, William Menzies
core +2 more sources
DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning [PDF]
, 2020 Molten alkali chloride salts are a critical component in concentrated solar power and nuclear applications. Despite their ubiquity, the extreme chemical reactivity of molten alkali chlorides at high temperatures has presented a significant challenge in ...
Samuel, Tovey +6 more
core +1 more source