About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Materials Science and Engineering of Materials in Nuclear Reactors
|
Presentation Title |
E-44: The Contribution of Li Vacancies to the Evolution of Thermal Conductivity in Irradiate LiAlO2 |
Author(s) |
Seyed Aria Hosseini, Tina Mirzae, Eric Peraza, Alex Greaney |
On-Site Speaker (Planned) |
Alex Greaney |
Abstract Scope |
Lithium aluminate (LiAlO2) is a target material for the production of tritium by transmutation of lithium. We aim to understand the evolution of the thermal conductivity of LiAlO2 under irradiation. To this end, the intrinsic phonon transport properties for LiAlO2 — its phonon dispersion and phonon-phonon scattering lifetime — were computed from first principles calculations and used to inform Boltzmann transport simulations used to predict the anisotropic thermal conductivity tensor of single crystal LiAlO2 at temperatures from 300 to 1200 K. The ab initio computed intrinsic phonon properties were also used to calibrate calculations of thermal conductivity from classical molecular dynamics (MD) simulations using the Green-Kubo method. The MD simulations were extended to defected structures to compute the additional scattering rate due to the presence of irradiation induced Li-vacancies. The results are compared with Rayleigh scattering models for impurity scattering. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |