Potential energy surface and hopping path for hydrogen in LaNi5

Akinori Tezuka, Hao Wang, Hiroshi Ogawa, Tamio Ikeshoji

研究成果: Article査読

抄録

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.

本文言語English
論文番号134304
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
81
13
DOI
出版ステータスPublished - 2010 4 26

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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