| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Characterization Techniques for Quantifying and Modeling Deformation
|
| Presentation Title |
Quantifying and Differentiating Metal Nanoparticle Deformation Mechanisms in Molecular Dynamics Simulation |
| Author(s) |
Claire Zhang, Ting Liu, Ruikang Ding, Amit Kumar Prasad, Tevis D.B. Jacobs, Ashlie Martini |
| On-Site Speaker (Planned) |
Claire Zhang |
| Abstract Scope |
Metal nanoparticles are often employed for their unique properties in applications or conditions where they are subject to mechanical force resulting in deformation. While it is well known that these particles can deform through mechanisms such as lattice compression and dislocations, the mechanisms of deformation and their relative contributions to overall deformation are difficult to disentangle using only experimental approaches. Here, we use molecular dynamics simulations to model the compression of metal nanoparticles. Simulations run at a range of temperatures enable deformation mechanisms to be quantified and isolated. Results show how the nucleation and entanglement of dislocations modify both elastic and inelastic deformation. At higher temperatures, elastic deformation by entangled dislocations that then delay the onset of inelastic deformation and increase the ultimate strain. This demonstrates the ability to identify individual deformation mechanisms and quantify their relative contributions to total strain, providing insight into nanoparticle deformation mechanisms more generally. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Mechanical Properties, |