Abstract
We explore the energetics and migration of neutral hydrogen in (Formula presented) using ab initio density-functional calculations. From static minimizations (Formula presented) we have calculated the formation energy and the adiabatic potential-energy surface of hydrogen in bulk (Formula presented) Using our (Formula presented) results, we employ classical transition state theory to derive the temperature dependent diffusivity: (Formula presented) This result is in good agreement with our molecular-dynamic simulations at (Formula presented) and agrees reasonably with recent experiments.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 4417-4420 |
| Number of pages | 4 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 61 |
| Issue number | 7 |
| DOIs | |
| State | Published - 2000 |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics