About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Modeling Grain Boundary Energetics at Realistic Temperatures using Molecular Dynamics |
| Author(s) |
Amanda Boahemaa, Meizhong Lyu, Vaidehi Menon, Elizabeth Holm, Liang Qi |
| On-Site Speaker (Planned) |
Amanda Boahemaa |
| Abstract Scope |
Grain boundaries (GB) play a crucial role in determining material properties, making accurate knowledge of GB energies essential for reliable modeling of microstructural evolution. Since direct experimental measurement of GB energy is difficult, atomistic simulations have become a standard approach for these calculations. GB free energy is often approximated by excess enthalpy at 0 K; however, the finite temperature free energy has both enthalpic and entropic contributions. In this work, we focus on comparing the finite-temperature energies of several Σ3 GBs in nickel at different temperatures using: (i) thermodynamic integration, (ii) fluctuation methods, and (iii) the synthetic driving force method. We will find the most efficient computational method for GB free energy calculation, and the observed temperature dependency can be used to map the GB energy function to experimental datasets for various GB properties like mobility, segregation, etc. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, |