Abstract
The mesoscale coarse-grained molecular dynamics (CG-MD) models for copper nanowires with different crystallographic orientations are developed via increasing the integration time step and grouping a certain number of atoms into one mesoscale particle. The tensile and torsional responses of copper nanowires at various temperatures and loading rates are then studied using the CG-MD and molecular dynamics (MD) simulations. In the tensile cases, the CG-MD simulations yield the tendency of Young’s modulus with a good agreement with that by the MD. For the torsional loading, the relation between loading rate and critical angle by the CG-MD is also in line with that by the MD, while the CG-MD predictions for low temperatures are not in close agreement with those by the MD. Although the CG-MD model could not perfectly fit the results from the MD and requires further improvement, it could be used as a starting point to evaluate the mechanical response of nanowire with less computational expenses than the MD model.
Original language | English |
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Pages (from-to) | 177-190 |
Number of pages | 14 |
Journal | Computational Particle Mechanics |
Volume | 6 |
Issue number | 2 |
DOIs | |
State | Published - 15 Apr 2019 |
Keywords
- Mesoscale model
- Metal nanowire
- Molecular dynamics
- Tension
- Thermal effect
- Torsion