| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
O-30: Studying the Nb-H System Using Density Functional Theory Calculations |
| Author(s) |
Arvind Ramachandran, Houlong Zhuang, Klaus 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. From the experimental enthalpy of hydrogen dissolution (∆H_H) in niobium, it has been inferred 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, understand their origin starting from first principles, and predict the variation of ∆H_H with c_H. We find that the interactions between hydrogen atoms in niobium are indeed of many-body nature, and can be understood as a combination of an attractive indirect image interaction and a repulsive direct interaction. The predicted trend for the variation of ∆H_H with c_H is in good agreement with experiments. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |