Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory
Abstract
We report graphene nanosheets (GNS) can enhance the strength and ductility of metal-based composites as they can obstruct the propagation of dislocations. The present article employs Molecular Dynamics (MD) simulations to investigate dislocation-GNS interaction mechanisms and possible influencing factors, including the number of GNS layers, the thickness of the metallic amorphous layer and the C - C bond strength. The results indicated that the shear strength of the metal/GNS interface and the bending stiffness of GNS determined the ability of GNS to block dislocation transmission. A physically based phenomenological parameter that can capture such dislocation-GNS interactions is the mechanical interface energy that has been put forth within gradient plasticity. By fitting the theoretical expressions to the simulation data, it was possible to obtain estimates for the mechanical interface energy for the GNS. It was found that increasing the GNS layers and adding an amorphous layer resulted in a strengthening in the stress–strain response and increased the value of this interfacial parameter. This indicates that the mechanical interfacial energy can be a unified measure for capturing and tuning the strength of various interfaces such as grain boundaries, GNS, amorphous-crystalline interface and bimetal interfaces.
- Authors:
-
- Univ. of Florida, Gainesville, FL (United States)
- Publication Date:
- Research Org.:
- Univ. of Florida, Gainesville, FL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1852405
- Alternate Identifier(s):
- OSTI ID: 1658398
- Grant/Contract Number:
- SC0017715
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Applied Surface Science
- Additional Journal Information:
- Journal Volume: 535; Journal Issue: C; Journal ID: ISSN 0169-4332
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 42 ENGINEERING; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; dislocation transmission; graphene; molecular dynamics; gradient plasticity
Citation Formats
Shuang, Fei, and Aifantis, Katerina E. Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory. United States: N. p., 2020.
Web. doi:10.1016/j.apsusc.2020.147602.
Shuang, Fei, & Aifantis, Katerina E. Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory. United States. https://doi.org/10.1016/j.apsusc.2020.147602
Shuang, Fei, and Aifantis, Katerina E. Tue .
"Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory". United States. https://doi.org/10.1016/j.apsusc.2020.147602. https://www.osti.gov/servlets/purl/1852405.
@article{osti_1852405,
title = {Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory},
author = {Shuang, Fei and Aifantis, Katerina E.},
abstractNote = {We report graphene nanosheets (GNS) can enhance the strength and ductility of metal-based composites as they can obstruct the propagation of dislocations. The present article employs Molecular Dynamics (MD) simulations to investigate dislocation-GNS interaction mechanisms and possible influencing factors, including the number of GNS layers, the thickness of the metallic amorphous layer and the C - C bond strength. The results indicated that the shear strength of the metal/GNS interface and the bending stiffness of GNS determined the ability of GNS to block dislocation transmission. A physically based phenomenological parameter that can capture such dislocation-GNS interactions is the mechanical interface energy that has been put forth within gradient plasticity. By fitting the theoretical expressions to the simulation data, it was possible to obtain estimates for the mechanical interface energy for the GNS. It was found that increasing the GNS layers and adding an amorphous layer resulted in a strengthening in the stress–strain response and increased the value of this interfacial parameter. This indicates that the mechanical interfacial energy can be a unified measure for capturing and tuning the strength of various interfaces such as grain boundaries, GNS, amorphous-crystalline interface and bimetal interfaces.},
doi = {10.1016/j.apsusc.2020.147602},
journal = {Applied Surface Science},
number = C,
volume = 535,
place = {United States},
year = {Tue Aug 18 00:00:00 EDT 2020},
month = {Tue Aug 18 00:00:00 EDT 2020}
}
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