Molecular-Dynamics Modeling of the Surface Mechanical Properties Using the ReaxFF Potential

The tribological and wear-resistant behavior of a surface are determined by its morphology, level of defects, degree of crystallinity, and mechanical properties. The surface roughness, crystallite size, dislocations, and point defects are significant parameters on different spatial scales. Advances...

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Bibliographic Details
Published in:Surface investigation, x-ray, synchrotron and neutron techniques x-ray, synchrotron and neutron techniques, 2021-12, Vol.15 (Suppl 1), p.S92-S97
Main Authors: Rusalev, Yu. V., Guda, A. A., Pashkov, D. M., Belyak, O. A., Kolesnikov, V. I., Soldatov, A. V.
Format: Article
Language:English
Subjects:
Amorphization
Chemistry and Materials Science
Crystal defects
Crystal dislocations
Crystallites
Deformation
Degree of crystallinity
Density functional theory
Dynamic mechanical properties
Irreversible processes
Material properties
Materials Science
Mathematical models
Mechanical properties
Molecular dynamics
Nanoindentation
Point defects
Surface roughness
Surfaces and Interfaces
Thin Films
Tribology
Wear resistance
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Summary:The tribological and wear-resistant behavior of a surface are determined by its morphology, level of defects, degree of crystallinity, and mechanical properties. The surface roughness, crystallite size, dislocations, and point defects are significant parameters on different spatial scales. Advances in methods for supercomputer modeling enable numerical experiments on the atomic level as well as at the nanoscale and microscale. Here, we perform nanoindentation experiments for a system consisting of ~1000 particles, which is the level where precise methods of density functional theory are no longer applicable while empirical potentials are decidedly rough. Defect-formation processes, effects of amorphization on mechanical properties, and irreversible processes of material deformation caused by an indenter are demonstrated at the scale of 2.5 nm. Our results open up new avenues for studying the mechanical and tribological properties of materials by numerical simulations of nanoindentation.
ISSN:1027-4510
1819-7094
DOI:10.1134/S1027451022020185