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[2602.14867] Fast and accurate quasi-atom method for simultaneous atomistic and continuum simulation of solids
Summary
This paper presents a novel quasi-atom method for simultaneous atomistic and continuum simulations of solids, demonstrating improved computational efficiency and accuracy in modeling critical regions.
Why It Matters
The development of this hybrid simulation method is significant for materials science as it enhances the efficiency of modeling complex systems. By integrating atomistic and continuum approaches, researchers can better understand material behaviors in critical regions, which is crucial for applications in engineering and material design.
Key Takeaways
- Introduces a hybrid quasi-atom method for atomistic and continuum simulations.
- Demonstrates significant improvements in computational speed over traditional methods.
- Optimizes interaction potentials to align composite medium properties with atomic ones.
- Validates the method against full-atomic simulations for accuracy.
- Discusses potential extensions for modeling additional phenomena.
Condensed Matter > Materials Science arXiv:2602.14867 (cond-mat) [Submitted on 16 Feb 2026] Title:Fast and accurate quasi-atom method for simultaneous atomistic and continuum simulation of solids Authors:Artem Chuprov, Egor E. Nuzhin, Alexey A. Tsukanov, Nikolay V. Brilliantov View a PDF of the paper titled Fast and accurate quasi-atom method for simultaneous atomistic and continuum simulation of solids, by Artem Chuprov and 3 other authors View PDF HTML (experimental) Abstract:We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of different size, comprising composite medium. The parameters of interaction potential between the quasi-atoms are optimized to match elastic properties of the composite medium to those of the atomic one. The optimization method coincides conceptually with the online Machine Learning (ML) methods, making it computationally very efficient. Such an approach allows a straightforward application of standard software packages for molecular dynamics (MD), supplemented by the ML-based optimizer. The new method is applied to model systems with a simple, pairwise Lennard-Jones potential, as well with multi-body Tersoff potential, describing covalent bonds. Using LAMMPS software we simulate collision of particles of different size. Comparing simulation results, obtained by the ...
