AQCNES: A Quasi-Continuum Non-Equilibrium Solver
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Date
2024
Publication Type
Journal Article, Journal Article
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yes
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Abstract
The behavior of macroscopic structures is determined by fast atomic interactions at the
nanoscales. Current atomic simulation techniques, such as molecular dynamics (MD), are
limited to a millions of atoms and hence a few micrometers of domain length. Moreover, finite temperature vibrational frequencies of around tens of terahertz restrict the time step of MD to
femtoseconds, precluding the simulation of problems of engineering interest. Consequently,
there has been a significant focus in recent decades on developing multiscale modeling
techniques to extend atomistic accuracy to larger length scales and longer time frames. Existing
techniques, such as the quasicontinuum (QC) method, are restricted to spatial upscaling at
zero temperature, while temporal upscaling methods like the maximum entropy (max-ent)
approach are constrained to fully resolved atomistic simulations at finite temperature.
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published
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Journal / series
Volume
9 (101)
Pages / Article No.
7068
Publisher
Open Journals
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Date created
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Organisational unit
09600 - Kochmann, Dennis / Kochmann, Dennis
Notes
Funding
770754 - Decoding the Mechanics of Metals by Coarse-Grained Atomistics (EC)