[HTML][HTML] Current application status of multi-scale simulation and machine learning in research on high-entropy alloys

D Jiang, L Xie, L Wang - Journal of Materials Research and Technology, 2023 - Elsevier
High-entropy alloys (HEAs) have garnered significant attention across various fields owing
to their unique design incorporating multi-principal elements and remarkable …

Point-defect-optimized electron distribution for enhanced electrocatalysis: towards the perfection of the imperfections

S Jiao, X Fu, L Zhang, YJ Zeng, H Huang - Nano Today, 2020 - Elsevier
Conflicts between the limited energy resources and the continuingly growing demand of the
industry accompanied by worsening climate change have pushed the development of …

New deformation-induced nanostructure in silicon

B Wang, Z Zhang, K Chang, J Cui, A Rosenkranz… - Nano …, 2018 - ACS Publications
Nanostructures in silicon (Si) induced by phase transformations have been investigated
during the past 50 years. Performances of nanostructures are improved compared to that of …

Gillespie-driven kinetic Monte Carlo algorithms to model events for bulk or solution (bio) chemical systems containing elemental and distributed species

AD Trigilio, YW Marien… - Industrial & …, 2020 - ACS Publications
Stochastic modeling techniques have emerged as a powerful tool to study the time evolution
of processes in many research fields including (bio) chemical engineering and biology. One …

[HTML][HTML] Roadmap for focused ion beam technologies

K Höflich, G Hobler, FI Allen, T Wirtz, G Rius… - Applied Physics …, 2023 - pubs.aip.org
The focused ion beam (FIB) is a powerful tool for fabrication, modification, and
characterization of materials down to the nanoscale. Starting with the gallium FIB, which was …

Investigating the formation mechanism of void lattice in tungsten under neutron irradiation: from collision cascades to ordered nanovoids

ZZ Li, YH Li, D Terentyev, N Castin, A Bakaev, G Bonny… - Acta Materialia, 2021 - Elsevier
The “void lattice” formed by periodic arrangements of voids, usually replicating the symmetry
and crystallographic orientation of the host matrix, is an interesting phenomenon in materials …

Toward an automated convergence tool for kinetic Monte Carlo simulation of conversion, distributions, and their averages in non-dispersed phase linear chain-growth …

AD Trigilio, YW Marien… - Industrial & …, 2023 - ACS Publications
The time evolution of (bio) chemical processes, specifically those involving distributed
species as in polymer synthesis and recycling, can be obtained using Gillespie-based …

TensorKMC: kinetic Monte Carlo simulation of 50 trillion atoms driven by deep learning on a new generation of Sunway supercomputer

H Shang, X Chen, X Gao, R Lin, L Wang, F Li… - Proceedings of the …, 2021 - dl.acm.org
The atomic kinetic Monte Carlo method plays an important role in multi-scale physical
simulations because it bridges the micro and macro worlds. However, its accuracy is limited …

Reactive Force Field Molecular Dynamics Study of the Effects of Gaseous Species on the Composition and Crystallinity of Silicon–Germanium Thin Films

N Uene, T Mabuchi, M Zaitsu, S Yasuhara… - Crystal Growth & …, 2023 - ACS Publications
We simulated the growth of a silicon–germanium (SiGe) film using reactive force field
molecular dynamics (ReaxFF MD) in combinations of SiH3, SiH2, GeH3, and GeH2 radicals …

Simulation time analysis of kinetic Monte Carlo algorithmic steps for basic radical (de) polymerization kinetics of linear polymers

AD Trigilio, YW Marien, M Edeleva… - Reaction Chemistry & …, 2023 - pubs.rsc.org
The relevance of kinetic Monte Carlo (kMC) algorithms and modeling to obtain and tune
detailed molecular information for (bio) chemical kinetic systems is growing. A bottleneck …