Results 51 to 60 of about 32,414 (264)

On Determining Continuum Quantities of Non-Equilibrium Processes via Molecular Dynamics Simulations [PDF]

, 2013
In this dissertation, a high-fidelity atomistic-to-continuum link for highly non-equilibrium processes has been established by making several modifications to Hardy’s theory.
Fu, Yao
core  

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

An atomistic-continuum hybrid simulation of fluid flows over superhydrophobic surfaces

, 2009
Recent experiments have found that slip length could be as large as on the order of 1 mu m for fluid flows over superhydrophobic surfaces. Superhydrophobic surfaces can be achieved by patterning roughness on hydrophobic surfaces. In the present paper an
李强, He GW, Qiang Li, Guo-Wei He, 何国威   +4 more
core   +1 more source

A Compact Spin‐Coated Graphene UWB Antenna for Breast Tumor Detection

Advanced Engineering Materials, EarlyView.
A compact, spin‐coated graphene ultra‐wideband patch antenna designed for breast tumor detection, capable of distinguishing between malignant and benign tumors. This innovative antenna can serve as an effective initial screening tool, particularly in resource‐limited settings such as rural areas, where access to advanced medical equipment like MRI and ...
Raja Rashidul Hasan, Shuvra Saha, Sumit Hassan Eshan, Rinku Basak, Md. Nahian Al Subri Ivan, Ahmed Murtuza Saleque, Raja Tariqul Hasan Tusher, Sadia Zabin, Md. Abdur Rahman, Yuen Hong Tsang   +9 more
wiley   +1 more source

A Thermodynamic 3D Model for the Simulation of Diffusion‐Controlled Alloying Processes in Heterogeneous Material Structures

Advanced Engineering Materials, EarlyView.
A numerical model resulting from irreversible thermodynamics for describing transport processes is introduced, focusing on thermodynamic activity gradients as the actual driving force for diffusion. Implemented in CUDA C++ and using CalPhaD methods for determining the necessary activity data, the model accurately simulates interdiffusion in aluminum ...
Ulrich Holländer, Leonhard Holländer, André Langohr, Hans Jürgen Maier   +3 more
wiley   +1 more source

A priori and a posteriori analysis of the quasinonlocal quasicontinuum method in 1D [PDF]

, 2010
For a next-nearest neighbour pair interaction model in a periodic domain, a priori and a posteriori analyses of the quasinonlocal quasicontinuum method (QNL-QC) are presented.
Christoph Ortner, Ortner, Christoph
core   +1 more source

Atomistic Modeling and Simulation

The Electrochemical Society Interface, 2000
Personal computers (PCs) are cheap, and Moore’s law increases are still available in CPU speed (currently 1.3 GHz) and information storage density (about 40 Gb in-2). In short, the combination of price, hardware advance, and user-friendly software has put advanced modeling capabilities firmly in the office and laboratory.
openaire   +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

Atomistic Simulation of Y-Doped α-Alumina Interfaces [PDF]

, 2008
The exact mechanism of creep resistance enhancement due to yttrium (Y) doping in a-alumina is still subject to speculation, although it is known that dopants segregate strongly to grain boundaries. The current work applies atomistic simulation techniques
Bowen, Paul, Parker, Stephen C., Galmarini, Sandra, Aschauer, Ulrich Johannes, Aschauer, Ulrich   +4 more
core   +1 more source

Four-dimensional spacetime atomistic artificial intelligence models

, 2022
We demonstrate that artificial intelligence (AI) can learn four-dimensional (4D) atomistic systems in the spacetime continuum. Given the initial conditions – nuclear positions and velocities at time zero – the proposed 4D-atomistic AI (4D-A2I) models can
Arif, Ullah, Lina, Zhang, Pavlo O., Dral, Fuchun, Ge   +3 more
core   +1 more source