[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 …

Multi-scale computational study of high-temperature corrosion and the design of corrosion-resistant alloys

T Wenga, DD Macdonald, W Ma - Progress in Materials Science, 2024 - Elsevier
Corrosion is a serious problem, which reduces the efficiency and lifespan of various
technologies, such as thermal power plants, aviation, nuclear reactors, etc. It starts from the …

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 …

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 …

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 …

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 …

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 …

A constant number Monte Carlo approach to examine Non-Isothermal nucleation and growth in a limited vapor system

X Chen, H Yang, CJ Hogan - Chemical Engineering Journal, 2024 - Elsevier
Nucleation and growth are the central reactions in gas phase nanomaterial synthesis
reactors. When particles collisionally grow, latent heat release occurs, which can lead to …

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 …