| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
2025 Technical Division Student Poster Contest
|
| Presentation Title |
SPU-33: Molecular Dynamics Study of Σ3 Grain Boundary Energies in Nickel at Finite Temperatures |
| Author(s) |
Madinabonu Nosirova, Meizhong Lyu, Elizabeth Holm |
| On-Site Speaker (Planned) |
Madinabonu Nosirova |
| Abstract Scope |
Grain boundaries (GB) significantly impact the properties of materials, and accurate GB energies are essential for precise modeling of evolution. Experimental measurement of GB energy is challenging, leading to atomistic simulations as the standard for GB energy calculations. For simplicity, 0K excess enthalpy is utilized as GB energy, but understanding finite-temperature GB energy is important for accurate calculations that represent realistic conditions. Σ3 grain boundaries, prevalent and influential in FCC polycrystals, serve as representative grain boundaries for studying GB energy. In this study, we aim to compute GB energies at finite temperatures for various Σ3 GBs using nickel. Molecular dynamics simulations are conducted across a range of finite temperatures, and the atomic fluctuations at the GB are analyzed using statistical mechanics to determine their free energy followed by the comparison with 0K result. This research will enhance understanding of GB thermodynamics and enable applications to more complex material systems. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Copper / Nickel / Cobalt |