About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Defects and Interfaces: Modeling and Experiments
|
Presentation Title |
Atomistic Simulation of Hydrogen-defect Interactions in Palladium Nanoparticles Across Multiple Time Scales |
Author(s) |
Xingsheng Sun, Youyun Xu |
On-Site Speaker (Planned) |
Xingsheng Sun |
Abstract Scope |
Hydrogen-defect interactions in nanomaterials play a key role in many engineering applications such as solid-state hydrogen storage and hydrogen embrittlement. In this talk, we will present the application of a recently developed method, referred to as Diffusive Molecular Dynamics (DMD), to the transport of hydrogen atoms in palladium nanoparticles over a diffusive time-scale (longer than 1 second). Then we run Molecular Dynamics (MD) simulations that are initialized using DMD-generated state variables to explicitly solve the displacive thermal vibrations of palladium and hydrogen atoms. Detailed comparisons between two simulation results will be presented, including potential energy at multiple Pd/H ratios, separation of hydride phases, and spatial distribution of H-induced stacking faults (SFs). In particular, we find that the preferred hydrogen trapping site in the vicinity of SFs is the tetrahedral interstitial site, which is explained by the fact that the tetrahedral site provides lower SF energy than the octahedral one. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Phase Transformations, Other |