Potential energy surface and hopping path for hydrogen in LaNi5

Akinori Tezuka, Hao Wang, Hiroshi Ogawa, Tamio Ikeshoji

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11 Citations (Scopus)


Hydrogen hopping paths in LaNi5 H solid solution were analyzed via first-principles calculations. Potential energy surfaces were determined for hydrogen on the plane with hydrogen sites 6m, 12o, and 4h and on the plane with hydrogen sites 12n, 3f, and 6i. From the zero-point vibration energy along the hopping path, it was found that hydrogen locations are grouped only at three regions; quasi- m site (o-m-o), h site, and quasi- f site (i-f-i). By applying the nudged elastic band method to hydrogen hopping paths between all the possible two sites, the most probable diffusion route was determined as quasi- f -quasi- m -quasi- f in the c direction and quasi- f -quasi- m -quasi- f -quasi- m -quasi- f in the a and b directions with the same saddle point energy of 0.37 eV, which is in good agreement with the measured activation energy, 0.3-0.5 eV, of the hydrogen diffusion in the solid solution phase of LaNi5 -H system.

Original languageEnglish
Article number134304
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number13
Publication statusPublished - 2010 Apr 26


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