| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
O-23: Predicting the Enthalpy of Hydrogen Dissolution in Niobium Using First Principles |
| Author(s) |
Arvind Ramachandran, Houlong Zhuang, Klaus Lackner |
| On-Site Speaker (Planned) |
Arvind Ramachandran |
| Abstract Scope |
The dependence of the enthalpy of hydrogen dissolution (∆H_H) in niobium on the concentration of hydrogen in the alpha phase of niobium (c_H) has been studied through past experiments. Important inferences about the interactions between interstitial hydrogen atoms in niobium have been drawn from those experiments. In this work, we use density functional theory (DFT) calculations to predict the variation of ∆H_H with c_H. We treated the different possible hydrogen atom arrangements in a supercell using importance sampling and developed the underlying statistical mechanics formalism for this problem. The predicted trend for the variation of ∆H_H with c_H is in good agreement with the experimental results. The method developed for treating this problem is general and can be extended to the treatment of other systems with interstitial atoms in metals. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |