About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Debye Temperature of Cubic Crystals from Molecular Dynamics |
| Author(s) |
Amna Salah Mahmoud Ahmed, Niaz Abdolrahim |
| On-Site Speaker (Planned) |
Amna Salah Mahmoud Ahmed |
| Abstract Scope |
Debye temperature (θD) is critical for diffraction-based thermometry as it controls Debye–Waller (DW) attenuation in X-ray diffraction (XRD). We present a Molecular-Dynamics-XRD (MD-XRD) framework for extracting θD volume-dependent θD from simulated XRD of compressed Cu, Ni, and Fe. The results show that compression-induced vibrational stiffening is captured only when the potential accurately describes both structural and vibrational behavior. Agreement with the pressure-volume equation of state alone is therefore insufficient, particularly for transition metals with complex bonding and magnetic effects. Furthermore, simulations for Polycrystalline Cu show that grain refinement, grain-boundary disorder, and micro-strain (ϵ) broaden diffraction peaks, alter integrated intensities, and can reduce θD. ϵ in the polycrystalline structures was quantified from the simulated XRD patterns using Williamson–Hall analysis, enabling direct assessment of the relationship between diffraction peak broadening, ϵ, and the extracted θD. This work provides a foundation for extending diffraction-based models to more complex high-pressure and dynamically loaded materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Mechanical Properties |