Molecular Dynamics Simulation of the Structural State of a Solid under Mechanical Activation

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Under intense shear deformation, plastic flow in solids proceeds through the subdivision of the material into blocks separated by interlayers with varying degrees of disorder. Novelty: ClaimNovelty.INCREMENTAL. Consensus alignment: ConsensusAlignment.NEUTRAL.

I. I. Gainutdinov

doi:10.5281/zenodo.22086266

August 24, 2026Open Access

Molecular Dynamics Simulation of the Structural State of a Solid under Mechanical Activation

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Key Points

To investigate the structural transformations, defect distributions, and macroscopic behavior of solids undergoing intense shear deformation during mechanical activation.
Simulated two- and three-dimensional solid models using molecular dynamics with Lennard-Jones and ionic interaction potentials.
Analyzed structural states and spatial defect distributions in 3D models using Voronoi-Delaunay tessellation.
Plastic flow in the material occurs through the subdivision of the solid into distinct structural blocks.
Structural blocks are separated by boundary interlayers exhibiting varying degrees of structural disorder.

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Implication

Molecular dynamics simulation reveals material subdivision into ordered blocks bounded by disordered interlayers during intense shear deformation, highlighting mechanisms of plastic flow.

Abstract

Structural changes under intense shear deformation were studied by molecular dynamics in two- and three-dimensional models of solids with Lennard-Jones and ionic interaction potentials. The structural states of the three-dimensional models were analyzed by means of the Voronoi-Delaunay tessellation. The spatial distribution of defects was analyzed and the macroscopic characteristics of the models were determined. It is shown that plastic flow proceeds through the subdivision of the material into blocks separated by an interlayer disordered to a varying degree.

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I. I. Gainutdinov (2026) studied this question.

synapsesocial.com/papers/6a8e9b34451774b83f3b3d81 https://doi.org/10.5281/zenodo.22086266

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Molecular Dynamics Simulation of the Structural State of a Solid under Mechanical Activation

Key Points

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Implication

Abstract

Discussion

Cite This Study

Molecular Dynamics Simulation of the Structural State of a Solid under Mechanical Activation

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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