| About this Abstract |
| Meeting |
Materials Science & Technology 2020
|
| Symposium
|
Environmentally Assisted Cracking: Theory and Practice
|
| Presentation Title |
Atomistic Simulations of the Transport and Trapping of Hydrogen in Zirconium |
| Author(s) |
Richard Whiting Smith, Natalia Tymiak-Carlson, Mikael Christensen, Erich Wimmer |
| On-Site Speaker (Planned) |
Richard Whiting Smith |
| Abstract Scope |
A new set of embedded atom method interatomic potentials has been developed for the Zr-H system using an extensive suite of density functional theory calculations. The functions enable large scale simulation of both hydrogen in solution and many aspects of the important phases of hydride. They are being used to investigate the behavior of hydrogen in and around various microstructural features such as vacancies, grain boundaries and irradiation-induced <a> and <c>-type loops to better understand their influence on transport and the heterogeneous nucleation of hydrides, with the goal of improving the fidelity of continuum level calculations. Dynamic simulations give insights unavailable to static and Monte Carlo calculations due to the important influence of a ballistic transport mechanism. |