About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Materials Science and Engineering of Materials in Nuclear Reactors
|
Presentation Title |
First Principles Modelling of the Role of Electrons in Collision Cascades in Solids |
Author(s) |
Artur Tamm, Magdalena Caro, A. Caro, Alfredo A. Correa |
On-Site Speaker (Planned) |
Alfredo A. Correa |
Abstract Scope |
We present a model for the role of electrons in collision cascades in solids in which the coupling between ions and electrons is calculated using first-principles models and introduced into the classical ion equations of motion using our modified Langevin dynamics. This model gives a full picture of the entire collision process, from the ballistic to the thermal phases of a cascade, giving a detailed representation of the energy exchange between ions and electrons until their final thermalization, removing in this way some ad hoc assumptions used in the state-of-the-art two-temperature model.
We use the model in ion-solid interactions over a wide range of energies in concentrated solid-solution fcc alloys of the 3d transition metals Ni, Co, Fe, and Cr and collision cascades. *Prepared by LLNL under Contract DE-AC52-07NA27344. The work was supported by the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |