About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Advances in Powder and Ceramic Materials Science
|
Presentation Title |
Atomistic Simulations of Tension and Compression of Hybrid Core-shell Ceramic Nanoparticles |
Author(s) |
Kevin W. Kayang, Alexey N. Volkov |
On-Site Speaker (Planned) |
Kevin W. Kayang |
Abstract Scope |
Quasi-static atomistic simulations of hybrid nanoparticles (NPs) composed of Si cores with SiC shells are performed. These NPs are considered as elements of a porous nanomaterial composed of a scaffold of NPs covered by ceramic coatings which improve the overall mechanical properties of the material. Stretching and compression simulations are performed with periodic boundary conditions, enabling modelling of the periodic lattices of NPs in multiple spatial directions. The computational results are obtained for both non-overlapping and overlapping shells over individual NPs; with the overlapping shells formed as a result of material deposition from gas phase. The simulations are targeted at revealing fundamental microscopic mechanics of deformation, fracture, and load transfer between cores and shells at different temperatures. Key characteristics of NPs, such as the elastic modulus, fracture stress, and toughness are calculated depending on the NP size, shell thickness, and degree of material amorphization near the core-shell interfaces. |
Proceedings Inclusion? |
Planned: |
Keywords |
Ceramics, Modeling and Simulation, Powder Materials |