| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
O-25: Probing the Interactions Between Interstitial Hydrogen Atoms in Niobium Through Density Functional Theory Calculations |
| Author(s) |
Arvind Ramachandran, Houlong Zhuang, Klaus S. Lackner |
| On-Site Speaker (Planned) |
Arvind Ramachandran |
| Abstract Scope |
Experiments that study the absorption of hydrogen in niobium have revealed specific properties about the interactions between interstitial hydrogen atoms. It has been reported in the past that there are long-range attractive and short-range repulsive interactions between hydrogen atoms in niobium. Further, it has been suggested that the interaction between the hydrogen atoms in niobium are of many-body nature. In this work, we use density functional theory (DFT) calculations to study the interactions between interstitial hydrogen atoms in niobium, to test the validity of the experimental inferences made about these interactions and understand their origin starting from first principles. We find that the interactions between hydrogen atoms in niobium can be understood as a combination of an indirect image interaction that is attractive and a direct interaction that is repulsive. Further, through DFT calculations, we demonstrate the many-body nature of these interactions. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |