About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Interstitial–Metal Interactions: The Outsized Role of Small Atoms
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| Presentation Title |
A Phonon-Based Approach for Predicting the Heat of Transport of Interstitial Hydrogen in Tungsten |
| Author(s) |
Sanad Alturk, Enrique Martinez, akshay korpe |
| On-Site Speaker (Planned) |
Sanad Alturk |
| Abstract Scope |
The heat of transport Q* governs thermally driven diffusion of interstitial defects but is typically determined using computationally expensive nonequilibrium molecular dynamics (NEMD) simulations. In this work, we revisit Schottky's phonon theory and develop a practical framework for predicting Q* directly from lattice dynamics calculations. Hydrogen diffusion in tungsten is used as a model system. Phonon frequencies and mode-dependent parameters are obtained from the dynamical matrix and incorporated into Schottky's expressions for thermally activated jump rates, enabling calculation of Q* from vibrational properties alone. The phonon-based predictions are compared with benchmark NEMD results to evaluate the accuracy of the proposed methodology. By replacing long nonequilibrium simulations with lattice dynamics calculations, this approach provides a computationally efficient route for evaluating thermomigration while offering new physical insight into the role of lattice vibrations in interstitial transport. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Nuclear Materials, Computational Materials Science & Engineering |