About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
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| Symposium
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Modeling, AI Applications, and Method Development in Nuclear Materials
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| Presentation Title |
Calculation of Transport Properties of Nuclear Materials using a First-Principles based approach |
| Author(s) |
Aayush Gururajarao Sanjeev, Pär Olsson |
| On-Site Speaker (Planned) |
Aayush Gururajarao Sanjeev |
| Abstract Scope |
Transport properties play an important role in characterization and qualification of materials for advanced nuclear reactors. Electrical transport can be used to interpret radiation damage through resistivity measurements, while thermal conductivities provide insight into thermophysical behaviour of materials under reactor conditions. This study develops a first-principles workflow for predicting thermal transport properties, using uranium mononitride (UN) containing Zr as a representative fission product.
The workflow consists of two complementary parts. First, electronic transport properties are calculated using Vienna Ab initio Simulation Package (VASP) ELPH. This framework solves the linearized Boltzmann transport equation using various relaxation time approximations, to obtain electronic component of thermal conductivity. Second, lattice thermal conductivity is calculated using Phono3py coupled with VASP. These two components are combined according to Mathiessens’s rule to obtain total thermal conductivity. The models are compared to recent experiments of thermal diffusivity and conductivity of doped UN (Charatsidou et al., 2026).
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| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Modeling and Simulation, Other |