| About this Abstract |
| Meeting |
MS&T21: Materials Science & Technology
|
| Symposium
|
Thermodynamics of Materials in Extreme Environments
|
| Presentation Title |
Influence of Local Charge and Magnetic Ordering on Point Defect Properties in Magnetite (Fe3O4) |
| Author(s) |
Shivani Srivastava, Blas Uberuaga, Mark Asta |
| On-Site Speaker (Planned) |
Shivani Srivastava |
| Abstract Scope |
The thermodynamic and kinetic properties of iron oxides play important roles in corrosion processes in many structural materials. As part of an effort aimed at understanding such processes under conditions involving irradiation induced defect production in nuclear energy applications, this work is focused on understanding the equilibrium and non-equilibrium properties of point defects in magnetite (Fe3O4). Specifically, we employ first-principles calculations to investigate formation and migration energies of point defects in this material. The low-temperature structure of magnetite features coupled charge, spin and orbital order. This phase undergoes an order-disorder phase transition at around 120K, but there is evidence of strong local order above this transition. A specific focus of the calculations is understanding the effect of this local order on the properties of vacancy and interstitial point defects. The implications of these results on the impact of irradiation on magnetite formation during oxidation/corrosion of iron will be discussed. |